(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)propanamide

C27H21Cl2N9O2 — CID 126553797

IUPAC(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)propanamide
SMILESO=C(Nc1ccnc2[nH]ncc12)[C@H](Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2N2C=C(Cl)NN2)cc1=O
InChIInChI=1S/C27H21Cl2N9O2/c28-17-6-7-22(38-14-24(29)34-36-38)18(11-17)21-12-25(39)37(15-31-21)23(10-16-4-2-1-3-5-16)27(40)33-20-8-9-30-26-19(20)13-32-35-26/h1-9,11-15,23,34,36H,10H2,(H2,30,32,33,35,40)/t23-/m0/s1
InChIKeyUBCGODQGRWERLW-QHCPKHFHSA-N
MW574.43 g/mol
LogP4.12
Rot. Bonds7

About (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)propanamide

(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)propanamide (PubChem CID 126553797) has the molecular formula C27H21Cl2N9O2 and a molecular weight of 574.43 g/mol. Its IUPAC name is (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)propanamide
PubChem CID126553797
Molecular FormulaC27H21Cl2N9O2
Molecular Weight574.43 g/mol
Exact Mass573.12
IUPAC Name(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)propanamide
SMILESO=C(Nc1ccnc2[nH]ncc12)[C@H](Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2N2C=C(Cl)NN2)cc1=O
InChIInChI=1S/C27H21Cl2N9O2/c28-17-6-7-22(38-14-24(29)34-36-38)18(11-17)21-12-25(39)37(15-31-21)23(10-16-4-2-1-3-5-16)27(40)33-20-8-9-30-26-19(20)13-32-35-26/h1-9,11-15,23,34,36H,10H2,(H2,30,32,33,35,40)/t23-/m0/s1
InChIKeyUBCGODQGRWERLW-QHCPKHFHSA-N
XLogP4.12
TPSA132.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.43
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)propanamide?
The IUPAC name of (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)propanamide (CID 126553797) is (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)propanamide.
What is the SMILES notation for (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)propanamide?
The canonical SMILES for (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)propanamide is O=C(Nc1ccnc2[nH]ncc12)[C@H](Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2N2C=C(Cl)NN2)cc1=O.
What is the InChIKey of (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)propanamide?
The InChIKey is UBCGODQGRWERLW-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H21Cl2N9O2/c28-17-6-7-22(38-14-24(29)34-36-38)18(11-17)21-12-25(39)37(15-31-21)23(10-16-4-2-1-3-5-16)27(40)33-20-8-9-30-26-19(20)13-32-35-26/h1-9,11-15,23,34,36H,10H2,(H2,30,32,33,35,40)/t23-/m0/s1.
What are the key properties of (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)propanamide?
(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)propanamide has a molecular weight of 574.43 g/mol, XLogP of 4.12, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)propanamide is sourced from PubChem (CID 126553797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).