(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[7-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)butanamide

C77H101N31O6 — CID 163674701

IUPAC(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[7-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)butanamide
SMILESCC[C@H](C(=O)Nc1cncc2c(-c3nc(Nc4cn(C)nc4OC)ncc3C)c[nH]c12)N1CCN(C)CC1.CC[C@H](C(=O)Nc1nccc2c(-c3nc(Nc4cn(C)nc4OC)ncc3C)c[nH]c12)N1CCN(C)CC1.CC[C@H](C(=O)Nc1ncnc2c(-c3nc(Nc4cn(C)nc4OC)ncc3C)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/2C26H34N10O2.C25H33N11O2/c1-6-21(36-9-7-34(3)8-10-36)24(37)30-19-14-27-12-17-18(13-28-23(17)19)22-16(2)11-29-26(32-22)31-20-15-35(4)33-25(20)38-5;1-6-20(36-11-9-34(3)10-12-36)24(37)32-23-22-17(7-8-27-23)18(14-28-22)21-16(2)13-29-26(31-21)30-19-15-35(4)33-25(19)38-5;1-6-18(36-9-7-34(3)8-10-36)23(37)32-22-21-20(28-14-29-22)16(12-26-21)19-15(2)11-27-25(31-19)30-17-13-35(4)33-24(17)38-5/h11-15,21,28H,6-10H2,1-5H3,(H,30,37)(H,29,31,32);7-8,13-15,20,28H,6,9-12H2,1-5H3,(H,27,32,37)(H,29,30,31);11-14,18,26H,6-10H2,1-5H3,(H,27,30,31)(H,28,29,32,37)/t21-;20-;18-/m111/s1
InChIKeyJFQNCIVYVRXPRL-PFDGWAFYSA-N
MW1556.87 g/mol
LogP7.73
Rot. Bonds24

About (2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[7-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)butanamide

(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[7-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)butanamide (PubChem CID 163674701) has the molecular formula C77H101N31O6 and a molecular weight of 1556.87 g/mol. Its IUPAC name is (2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[7-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)butanamide.

Molecular Properties

Compound Name(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[7-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)butanamide
PubChem CID163674701
Molecular FormulaC77H101N31O6
Molecular Weight1556.87 g/mol
Exact Mass1555.86
IUPAC Name(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[7-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)butanamide
SMILESCC[C@H](C(=O)Nc1cncc2c(-c3nc(Nc4cn(C)nc4OC)ncc3C)c[nH]c12)N1CCN(C)CC1.CC[C@H](C(=O)Nc1nccc2c(-c3nc(Nc4cn(C)nc4OC)ncc3C)c[nH]c12)N1CCN(C)CC1.CC[C@H](C(=O)Nc1ncnc2c(-c3nc(Nc4cn(C)nc4OC)ncc3C)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/2C26H34N10O2.C25H33N11O2/c1-6-21(36-9-7-34(3)8-10-36)24(37)30-19-14-27-12-17-18(13-28-23(17)19)22-16(2)11-29-26(32-22)31-20-15-35(4)33-25(20)38-5;1-6-20(36-11-9-34(3)10-12-36)24(37)32-23-22-17(7-8-27-23)18(14-28-22)21-16(2)13-29-26(31-21)30-19-15-35(4)33-25(19)38-5;1-6-18(36-9-7-34(3)8-10-36)23(37)32-22-21-20(28-14-29-22)16(12-26-21)19-15(2)11-27-25(31-19)30-17-13-35(4)33-24(17)38-5/h11-15,21,28H,6-10H2,1-5H3,(H,30,37)(H,29,31,32);7-8,13-15,20,28H,6,9-12H2,1-5H3,(H,27,32,37)(H,29,30,31);11-14,18,26H,6-10H2,1-5H3,(H,27,30,31)(H,28,29,32,37)/t21-;20-;18-/m111/s1
InChIKeyJFQNCIVYVRXPRL-PFDGWAFYSA-N
XLogP7.73
TPSA400.25 Ų
H-Bond Donors9
H-Bond Acceptors31
Rotatable Bonds24
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001556.87
LogP ≤ 57.73
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1031

Analyze (2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[7-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[7-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)butanamide?
The IUPAC name of (2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[7-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)butanamide (CID 163674701) is (2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[7-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)butanamide.
What is the SMILES notation for (2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[7-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)butanamide?
The canonical SMILES for (2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[7-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)butanamide is CC[C@H](C(=O)Nc1cncc2c(-c3nc(Nc4cn(C)nc4OC)ncc3C)c[nH]c12)N1CCN(C)CC1.CC[C@H](C(=O)Nc1nccc2c(-c3nc(Nc4cn(C)nc4OC)ncc3C)c[nH]c12)N1CCN(C)CC1.CC[C@H](C(=O)Nc1ncnc2c(-c3nc(Nc4cn(C)nc4OC)ncc3C)c[nH]c12)N1CCN(C)CC1.
What is the InChIKey of (2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[7-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)butanamide?
The InChIKey is JFQNCIVYVRXPRL-PFDGWAFYSA-N. The full InChI is InChI=1S/2C26H34N10O2.C25H33N11O2/c1-6-21(36-9-7-34(3)8-10-36)24(37)30-19-14-27-12-17-18(13-28-23(17)19)22-16(2)11-29-26(32-22)31-20-15-35(4)33-25(20)38-5;1-6-20(36-11-9-34(3)10-12-36)24(37)32-23-22-17(7-8-27-23)18(14-28-22)21-16(2)13-29-26(31-21)30-19-15-35(4)33-25(19)38-5;1-6-18(36-9-7-34(3)8-10-36)23(37)32-22-21-20(28-14-29-22)16(12-26-21)19-15(2)11-27-25(31-19)30-17-13-35(4)33-24(17)38-5/h11-15,21,28H,6-10H2,1-5H3,(H,30,37)(H,29,31,32);7-8,13-15,20,28H,6,9-12H2,1-5H3,(H,27,32,37)(H,29,30,31);11-14,18,26H,6-10H2,1-5H3,(H,27,30,31)(H,28,29,32,37)/t21-;20-;18-/m111/s1.
What are the key properties of (2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[7-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)butanamide?
(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[7-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)butanamide has a molecular weight of 1556.87 g/mol, XLogP of 7.73, 24 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[3,2-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide;(2R)-N-[7-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)butanamide is sourced from PubChem (CID 163674701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).