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

C51H63N19O4 — CID 146497639

IUPACN-[3-[2-[[1-[2-[4-[(2R)-1-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]-1-oxopropan-2-yl]morpholin-2-yl]ethyl]-3-methylpyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
SMILESCCC(C(=O)Nc1nccc2c(-c3nc(Nc4cn(CCC5CN([C@H](C)C(=O)Nc6nccc7c(-c8nc(Nc9cn(C)nc9OC)ncc8C)c[nH]c67)CCO5)nc4C)ncc3C)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/C51H63N19O4/c1-9-40(68-18-16-66(6)17-19-68)48(72)63-46-44-35(11-14-53-46)37(25-55-44)41-29(2)22-56-50(60-41)58-38-28-70(64-31(38)4)15-12-33-26-69(20-21-74-33)32(5)47(71)62-45-43-34(10-13-52-45)36(24-54-43)42-30(3)23-57-51(61-42)59-39-27-67(7)65-49(39)73-8/h10-11,13-14,22-25,27-28,32-33,40,54-55H,9,12,15-21,26H2,1-8H3,(H,52,62,71)(H,53,63,72)(H,56,58,60)(H,57,59,61)/t32-,33?,40?/m1/s1
InChIKeyWVRMBYWFZPXJBJ-HHAWUTDASA-N
MW1006.19 g/mol
LogP5.79
Rot. Bonds17

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

N-[3-[2-[[1-[2-[4-[(2R)-1-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]-1-oxopropan-2-yl]morpholin-2-yl]ethyl]-3-methylpyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide (PubChem CID 146497639) has the molecular formula C51H63N19O4 and a molecular weight of 1006.19 g/mol. Its IUPAC name is N-[3-[2-[[1-[2-[4-[(2R)-1-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]-1-oxopropan-2-yl]morpholin-2-yl]ethyl]-3-methylpyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide.

Molecular Properties

Compound NameN-[3-[2-[[1-[2-[4-[(2R)-1-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]-1-oxopropan-2-yl]morpholin-2-yl]ethyl]-3-methylpyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
PubChem CID146497639
Molecular FormulaC51H63N19O4
Molecular Weight1006.19 g/mol
Exact Mass1005.53
IUPAC NameN-[3-[2-[[1-[2-[4-[(2R)-1-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]-1-oxopropan-2-yl]morpholin-2-yl]ethyl]-3-methylpyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide
SMILESCCC(C(=O)Nc1nccc2c(-c3nc(Nc4cn(CCC5CN([C@H](C)C(=O)Nc6nccc7c(-c8nc(Nc9cn(C)nc9OC)ncc8C)c[nH]c67)CCO5)nc4C)ncc3C)c[nH]c12)N1CCN(C)CC1
InChIInChI=1S/C51H63N19O4/c1-9-40(68-18-16-66(6)17-19-68)48(72)63-46-44-35(11-14-53-46)37(25-55-44)41-29(2)22-56-50(60-41)58-38-28-70(64-31(38)4)15-12-33-26-69(20-21-74-33)32(5)47(71)62-45-43-34(10-13-52-45)36(24-54-43)42-30(3)23-57-51(61-42)59-39-27-67(7)65-49(39)73-8/h10-11,13-14,22-25,27-28,32-33,40,54-55H,9,12,15-21,26H2,1-8H3,(H,52,62,71)(H,53,63,72)(H,56,58,60)(H,57,59,61)/t32-,33?,40?/m1/s1
InChIKeyWVRMBYWFZPXJBJ-HHAWUTDASA-N
XLogP5.79
TPSA255.00 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001006.19
LogP ≤ 55.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[1-[2-[4-[(2R)-1-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]-1-oxopropan-2-yl]morpholin-2-yl]ethyl]-3-methylpyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
The IUPAC name of N-[3-[2-[[1-[2-[4-[(2R)-1-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]-1-oxopropan-2-yl]morpholin-2-yl]ethyl]-3-methylpyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide (CID 146497639) is N-[3-[2-[[1-[2-[4-[(2R)-1-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]-1-oxopropan-2-yl]morpholin-2-yl]ethyl]-3-methylpyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide.
What is the SMILES notation for N-[3-[2-[[1-[2-[4-[(2R)-1-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]-1-oxopropan-2-yl]morpholin-2-yl]ethyl]-3-methylpyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
The canonical SMILES for N-[3-[2-[[1-[2-[4-[(2R)-1-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]-1-oxopropan-2-yl]morpholin-2-yl]ethyl]-3-methylpyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide is CCC(C(=O)Nc1nccc2c(-c3nc(Nc4cn(CCC5CN([C@H](C)C(=O)Nc6nccc7c(-c8nc(Nc9cn(C)nc9OC)ncc8C)c[nH]c67)CCO5)nc4C)ncc3C)c[nH]c12)N1CCN(C)CC1.
What is the InChIKey of N-[3-[2-[[1-[2-[4-[(2R)-1-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]-1-oxopropan-2-yl]morpholin-2-yl]ethyl]-3-methylpyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
The InChIKey is WVRMBYWFZPXJBJ-HHAWUTDASA-N. The full InChI is InChI=1S/C51H63N19O4/c1-9-40(68-18-16-66(6)17-19-68)48(72)63-46-44-35(11-14-53-46)37(25-55-44)41-29(2)22-56-50(60-41)58-38-28-70(64-31(38)4)15-12-33-26-69(20-21-74-33)32(5)47(71)62-45-43-34(10-13-52-45)36(24-54-43)42-30(3)23-57-51(61-42)59-39-27-67(7)65-49(39)73-8/h10-11,13-14,22-25,27-28,32-33,40,54-55H,9,12,15-21,26H2,1-8H3,(H,52,62,71)(H,53,63,72)(H,56,58,60)(H,57,59,61)/t32-,33?,40?/m1/s1.
What are the key properties of N-[3-[2-[[1-[2-[4-[(2R)-1-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]-1-oxopropan-2-yl]morpholin-2-yl]ethyl]-3-methylpyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide?
N-[3-[2-[[1-[2-[4-[(2R)-1-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]-1-oxopropan-2-yl]morpholin-2-yl]ethyl]-3-methylpyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide has a molecular weight of 1006.19 g/mol, XLogP of 5.79, 17 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[1-[2-[4-[(2R)-1-[[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]amino]-1-oxopropan-2-yl]morpholin-2-yl]ethyl]-3-methylpyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrolo[2,3-c]pyridin-7-yl]-2-(4-methylpiperazin-1-yl)butanamide is sourced from PubChem (CID 146497639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).