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

C26H20Cl2N10O2 — CID 126553924

IUPAC(2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)propanamide
SMILESO=C(Nc1ncnc2[nH]ncc12)[C@H](Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2N2C=C(Cl)NN2)cc1=O
InChIInChI=1S/C26H20Cl2N10O2/c27-16-6-7-20(38-12-22(28)34-36-38)17(9-16)19-10-23(39)37(14-31-19)21(8-15-4-2-1-3-5-15)26(40)33-24-18-11-32-35-25(18)30-13-29-24/h1-7,9-14,21,34,36H,8H2,(H2,29,30,32,33,35,40)/t21-/m0/s1
InChIKeyUQWVAAVIBXEPBO-NRFANRHFSA-N
MW575.42 g/mol
LogP3.52
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[5,4-d]pyrimidin-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[5,4-d]pyrimidin-4-yl)propanamide (PubChem CID 126553924) has the molecular formula C26H20Cl2N10O2 and a molecular weight of 575.42 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[5,4-d]pyrimidin-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[5,4-d]pyrimidin-4-yl)propanamide
PubChem CID126553924
Molecular FormulaC26H20Cl2N10O2
Molecular Weight575.42 g/mol
Exact Mass574.11
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[5,4-d]pyrimidin-4-yl)propanamide
SMILESO=C(Nc1ncnc2[nH]ncc12)[C@H](Cc1ccccc1)n1cnc(-c2cc(Cl)ccc2N2C=C(Cl)NN2)cc1=O
InChIInChI=1S/C26H20Cl2N10O2/c27-16-6-7-20(38-12-22(28)34-36-38)17(9-16)19-10-23(39)37(14-31-19)21(8-15-4-2-1-3-5-15)26(40)33-24-18-11-32-35-25(18)30-13-29-24/h1-7,9-14,21,34,36H,8H2,(H2,29,30,32,33,35,40)/t21-/m0/s1
InChIKeyUQWVAAVIBXEPBO-NRFANRHFSA-N
XLogP3.52
TPSA145.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.42
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-cyclopropyl-2-(3,5-dichloroanilino)-N-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 68064412
(R)-1-(4-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl)-2-amino-3-(4-chlorophenyl)propan-1-one
CID 52947582
(7E)-1-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-N-[(1R)-1-pyridin-2-ylethyl]-5-(1H-1,2,4-triazole-5-carbonyl)-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
CID 134138952
(2R)-2-[3-chloro-5-(trifluoromethyl)anilino]-2-cyclopropyl-N-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 168276717
(3R)-3-(3,5-dichloroanilino)-1-[(3R)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
CID 168290436
(2R)-1-[1-(3-chlorophenyl)cyclopentanecarbonyl]-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CID 168298693
3-[3-chloro-5-(trifluoromethyl)anilino]-1-[(3R)-1-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-3-yl]piperidin-2-one
CID 67972373
US10618897, Example 18
CID 130301976
3-Chloro-N'-{1-phenyl-1H-pyrazolo[3,4-D]pyrimidin-4-YL}benzohydrazide
CID 7205614
(3-Chlorophenyl)-[4-(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 1463386
US10239876, Example 88
CID 124185631
2-amino-N-[(1S)-1-[8-chloro-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118002671

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[5,4-d]pyrimidin-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[5,4-d]pyrimidin-4-yl)propanamide (CID 126553924) is (2S)-2-[4-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-6-oxopyrimidin-1-yl]-3-phenyl-N-(1H-pyrazolo[5,4-d]pyrimidin-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[5,4-d]pyrimidin-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[5,4-d]pyrimidin-4-yl)propanamide is O=C(Nc1ncnc2[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[5,4-d]pyrimidin-4-yl)propanamide?
The InChIKey is UQWVAAVIBXEPBO-NRFANRHFSA-N. The full InChI is InChI=1S/C26H20Cl2N10O2/c27-16-6-7-20(38-12-22(28)34-36-38)17(9-16)19-10-23(39)37(14-31-19)21(8-15-4-2-1-3-5-15)26(40)33-24-18-11-32-35-25(18)30-13-29-24/h1-7,9-14,21,34,36H,8H2,(H2,29,30,32,33,35,40)/t21-/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[5,4-d]pyrimidin-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[5,4-d]pyrimidin-4-yl)propanamide has a molecular weight of 575.42 g/mol, XLogP of 3.52, 7 rotatable bonds, 4 hydrogen bond donors, and 10 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[5,4-d]pyrimidin-4-yl)propanamide is sourced from PubChem (CID 126553924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).