[2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-(3,3-dimethylpiperidin-4-yl)methanamine

C32H38N8S — CID 118388109

IUPAC[2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-(3,3-dimethylpiperidin-4-yl)methanamine
SMILESCC(C)(C)c1nc(-c2cc3c(-c4nc(C(N)C5CCNCC5(C)C)c5c(C6CC6)cncc5n4)ccnc3[nH]2)cs1
InChIInChI=1S/C32H38N8S/c1-31(2,3)30-39-24(15-41-30)22-12-19-18(8-11-36-28(19)37-22)29-38-23-14-35-13-20(17-6-7-17)25(23)27(40-29)26(33)21-9-10-34-16-32(21,4)5/h8,11-15,17,21,26,34H,6-7,9-10,16,33H2,1-5H3,(H,36,37)
InChIKeyRBSQXZMPJQPFPV-UHFFFAOYSA-N
MW566.78 g/mol
LogP6.50
Rot. Bonds5

About [2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-(3,3-dimethylpiperidin-4-yl)methanamine

[2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-(3,3-dimethylpiperidin-4-yl)methanamine (PubChem CID 118388109) 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-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-(3,3-dimethylpiperidin-4-yl)methanamine.

Molecular Properties

Compound Name[2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-(3,3-dimethylpiperidin-4-yl)methanamine
PubChem CID118388109
Molecular FormulaC32H38N8S
Molecular Weight566.78 g/mol
Exact Mass566.29
IUPAC Name[2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-(3,3-dimethylpiperidin-4-yl)methanamine
SMILESCC(C)(C)c1nc(-c2cc3c(-c4nc(C(N)C5CCNCC5(C)C)c5c(C6CC6)cncc5n4)ccnc3[nH]2)cs1
InChIInChI=1S/C32H38N8S/c1-31(2,3)30-39-24(15-41-30)22-12-19-18(8-11-36-28(19)37-22)29-38-23-14-35-13-20(17-6-7-17)25(23)27(40-29)26(33)21-9-10-34-16-32(21,4)5/h8,11-15,17,21,26,34H,6-7,9-10,16,33H2,1-5H3,(H,36,37)
InChIKeyRBSQXZMPJQPFPV-UHFFFAOYSA-N
XLogP6.50
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.78
LogP ≤ 56.50
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-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-(3,3-dimethylpiperidin-4-yl)methanamine 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-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-(3,3-dimethylpiperidin-4-yl)methanamine?
The IUPAC name of [2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-(3,3-dimethylpiperidin-4-yl)methanamine (CID 118388109) is [2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-(3,3-dimethylpiperidin-4-yl)methanamine.
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-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-(3,3-dimethylpiperidin-4-yl)methanamine?
The canonical SMILES for [2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-(3,3-dimethylpiperidin-4-yl)methanamine is CC(C)(C)c1nc(-c2cc3c(-c4nc(C(N)C5CCNCC5(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-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-(3,3-dimethylpiperidin-4-yl)methanamine?
The InChIKey is RBSQXZMPJQPFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8S/c1-31(2,3)30-39-24(15-41-30)22-12-19-18(8-11-36-28(19)37-22)29-38-23-14-35-13-20(17-6-7-17)25(23)27(40-29)26(33)21-9-10-34-16-32(21,4)5/h8,11-15,17,21,26,34H,6-7,9-10,16,33H2,1-5H3,(H,36,37).
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-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-(3,3-dimethylpiperidin-4-yl)methanamine?
[2-[2-(2-tert-butyl-1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-(3,3-dimethylpiperidin-4-yl)methanamine has a molecular weight of 566.78 g/mol, XLogP of 6.50, 5 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-cyclopropylpyrido[3,4-d]pyrimidin-4-yl]-(3,3-dimethylpiperidin-4-yl)methanamine is sourced from PubChem (CID 118388109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).