2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(3,3-dimethylpiperidin-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine

C32H38N8S — CID 118388112

IUPAC2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(3,3-dimethylpiperidin-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)c1nc(-c2cc3c(-c4nc(NCC5CCNCC5(C)C)c5c(C6CC6)cncc5n4)ccnc3[nH]2)cs1
InChIInChI=1S/C32H38N8S/c1-31(2,3)30-39-25(16-41-30)23-12-21-20(9-11-35-27(21)37-23)28-38-24-15-34-14-22(18-6-7-18)26(24)29(40-28)36-13-19-8-10-33-17-32(19,4)5/h9,11-12,14-16,18-19,33H,6-8,10,13,17H2,1-5H3,(H,35,37)(H,36,38,40)
InChIKeyVZVAJTVLIMMEJR-UHFFFAOYSA-N
MW566.78 g/mol
LogP6.91
Rot. Bonds6

About 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(3,3-dimethylpiperidin-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine

2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(3,3-dimethylpiperidin-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 118388112) has the molecular formula C32H38N8S and a molecular weight of 566.78 g/mol. Its IUPAC name is 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(3,3-dimethylpiperidin-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(3,3-dimethylpiperidin-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine
PubChem CID118388112
Molecular FormulaC32H38N8S
Molecular Weight566.78 g/mol
Exact Mass566.29
IUPAC Name2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(3,3-dimethylpiperidin-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)c1nc(-c2cc3c(-c4nc(NCC5CCNCC5(C)C)c5c(C6CC6)cncc5n4)ccnc3[nH]2)cs1
InChIInChI=1S/C32H38N8S/c1-31(2,3)30-39-25(16-41-30)23-12-21-20(9-11-35-27(21)37-23)28-38-24-15-34-14-22(18-6-7-18)26(24)29(40-28)36-13-19-8-10-33-17-32(19,4)5/h9,11-12,14-16,18-19,33H,6-8,10,13,17H2,1-5H3,(H,35,37)(H,36,38,40)
InChIKeyVZVAJTVLIMMEJR-UHFFFAOYSA-N
XLogP6.91
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.78
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(3,3-dimethylpiperidin-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(3,3-dimethylpiperidin-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(3,3-dimethylpiperidin-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine (CID 118388112) is 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(3,3-dimethylpiperidin-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(3,3-dimethylpiperidin-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(3,3-dimethylpiperidin-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine is CC(C)(C)c1nc(-c2cc3c(-c4nc(NCC5CCNCC5(C)C)c5c(C6CC6)cncc5n4)ccnc3[nH]2)cs1.
What is the InChIKey of 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(3,3-dimethylpiperidin-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is VZVAJTVLIMMEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8S/c1-31(2,3)30-39-25(16-41-30)23-12-21-20(9-11-35-27(21)37-23)28-38-24-15-34-14-22(18-6-7-18)26(24)29(40-28)36-13-19-8-10-33-17-32(19,4)5/h9,11-12,14-16,18-19,33H,6-8,10,13,17H2,1-5H3,(H,35,37)(H,36,38,40).
What are the key properties of 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(3,3-dimethylpiperidin-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine?
2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(3,3-dimethylpiperidin-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 566.78 g/mol, XLogP of 6.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropyl-N-[(3,3-dimethylpiperidin-4-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118388112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).