(2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide

C29H33ClN12O2 — CID 137478504

IUPAC(2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](C)c1cccc(N2CCN(C)CC2)n1)N1Cc2ncc(-c3nc(Nc4cnn(C)n4)ncc3Cl)cc2C1=O
InChIInChI=1S/C29H33ClN12O2/c1-17(22-6-5-7-25(35-22)41-10-8-39(3)9-11-41)34-27(43)18(2)42-16-23-20(28(42)44)12-19(13-31-23)26-21(30)14-32-29(37-26)36-24-15-33-40(4)38-24/h5-7,12-15,17-18H,8-11,16H2,1-4H3,(H,34,43)(H,32,36,37,38)/t17-,18-/m1/s1
InChIKeyJTMYJNKUXIOLQE-QZTJIDSGSA-N
MW617.12 g/mol
LogP2.43
Rot. Bonds8

About (2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide

(2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide (PubChem CID 137478504) has the molecular formula C29H33ClN12O2 and a molecular weight of 617.12 g/mol. Its IUPAC name is (2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide
PubChem CID137478504
Molecular FormulaC29H33ClN12O2
Molecular Weight617.12 g/mol
Exact Mass616.25
IUPAC Name(2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide
SMILESC[C@H](C(=O)N[C@H](C)c1cccc(N2CCN(C)CC2)n1)N1Cc2ncc(-c3nc(Nc4cnn(C)n4)ncc3Cl)cc2C1=O
InChIInChI=1S/C29H33ClN12O2/c1-17(22-6-5-7-25(35-22)41-10-8-39(3)9-11-41)34-27(43)18(2)42-16-23-20(28(42)44)12-19(13-31-23)26-21(30)14-32-29(37-26)36-24-15-33-40(4)38-24/h5-7,12-15,17-18H,8-11,16H2,1-4H3,(H,34,43)(H,32,36,37,38)/t17-,18-/m1/s1
InChIKeyJTMYJNKUXIOLQE-QZTJIDSGSA-N
XLogP2.43
TPSA150.19 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.12
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide?
The IUPAC name of (2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide (CID 137478504) is (2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide.
What is the SMILES notation for (2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide?
The canonical SMILES for (2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide is C[C@H](C(=O)N[C@H](C)c1cccc(N2CCN(C)CC2)n1)N1Cc2ncc(-c3nc(Nc4cnn(C)n4)ncc3Cl)cc2C1=O.
What is the InChIKey of (2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide?
The InChIKey is JTMYJNKUXIOLQE-QZTJIDSGSA-N. The full InChI is InChI=1S/C29H33ClN12O2/c1-17(22-6-5-7-25(35-22)41-10-8-39(3)9-11-41)34-27(43)18(2)42-16-23-20(28(42)44)12-19(13-31-23)26-21(30)14-32-29(37-26)36-24-15-33-40(4)38-24/h5-7,12-15,17-18H,8-11,16H2,1-4H3,(H,34,43)(H,32,36,37,38)/t17-,18-/m1/s1.
What are the key properties of (2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide?
(2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide has a molecular weight of 617.12 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[5-chloro-2-[(2-methyltriazol-4-yl)amino]pyrimidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1R)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]ethyl]propanamide is sourced from PubChem (CID 137478504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).