N-[1-[[4-(2-aminopyrimidin-5-yl)phenyl]carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide

C36H37N7O2 — CID 54584704

IUPACN-[1-[[4-(2-aminopyrimidin-5-yl)phenyl]carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide
SMILESCn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(-c5cnc(N)nc5)cc4)CCC3)cc21
InChIInChI=1S/C36H37N7O2/c1-43-30-20-25(13-16-28(30)31(24-8-3-2-4-9-24)32(43)29-10-5-6-19-38-29)33(44)42-36(17-7-18-36)34(45)41-27-14-11-23(12-15-27)26-21-39-35(37)40-22-26/h5-6,10-16,19-22,24H,2-4,7-9,17-18H2,1H3,(H,41,45)(H,42,44)(H2,37,39,40)
InChIKeyZBLWEPJIAYEQBB-UHFFFAOYSA-N
MW599.74 g/mol
LogP6.62
Rot. Bonds7

About N-[1-[[4-(2-aminopyrimidin-5-yl)phenyl]carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide

N-[1-[[4-(2-aminopyrimidin-5-yl)phenyl]carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide (PubChem CID 54584704) has the molecular formula C36H37N7O2 and a molecular weight of 599.74 g/mol. Its IUPAC name is N-[1-[[4-(2-aminopyrimidin-5-yl)phenyl]carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide.

Molecular Properties

Compound NameN-[1-[[4-(2-aminopyrimidin-5-yl)phenyl]carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide
PubChem CID54584704
Molecular FormulaC36H37N7O2
Molecular Weight599.74 g/mol
Exact Mass599.30
IUPAC NameN-[1-[[4-(2-aminopyrimidin-5-yl)phenyl]carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide
SMILESCn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(-c5cnc(N)nc5)cc4)CCC3)cc21
InChIInChI=1S/C36H37N7O2/c1-43-30-20-25(13-16-28(30)31(24-8-3-2-4-9-24)32(43)29-10-5-6-19-38-29)33(44)42-36(17-7-18-36)34(45)41-27-14-11-23(12-15-27)26-21-39-35(37)40-22-26/h5-6,10-16,19-22,24H,2-4,7-9,17-18H2,1H3,(H,41,45)(H,42,44)(H2,37,39,40)
InChIKeyZBLWEPJIAYEQBB-UHFFFAOYSA-N
XLogP6.62
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.74
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(2-aminopyrimidin-5-yl)phenyl]carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide?
The IUPAC name of N-[1-[[4-(2-aminopyrimidin-5-yl)phenyl]carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide (CID 54584704) is N-[1-[[4-(2-aminopyrimidin-5-yl)phenyl]carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide.
What is the SMILES notation for N-[1-[[4-(2-aminopyrimidin-5-yl)phenyl]carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide?
The canonical SMILES for N-[1-[[4-(2-aminopyrimidin-5-yl)phenyl]carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide is Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(-c5cnc(N)nc5)cc4)CCC3)cc21.
What is the InChIKey of N-[1-[[4-(2-aminopyrimidin-5-yl)phenyl]carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide?
The InChIKey is ZBLWEPJIAYEQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N7O2/c1-43-30-20-25(13-16-28(30)31(24-8-3-2-4-9-24)32(43)29-10-5-6-19-38-29)33(44)42-36(17-7-18-36)34(45)41-27-14-11-23(12-15-27)26-21-39-35(37)40-22-26/h5-6,10-16,19-22,24H,2-4,7-9,17-18H2,1H3,(H,41,45)(H,42,44)(H2,37,39,40).
What are the key properties of N-[1-[[4-(2-aminopyrimidin-5-yl)phenyl]carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide?
N-[1-[[4-(2-aminopyrimidin-5-yl)phenyl]carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide has a molecular weight of 599.74 g/mol, XLogP of 6.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(2-aminopyrimidin-5-yl)phenyl]carbamoyl]cyclobutyl]-3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide is sourced from PubChem (CID 54584704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).