5-(4-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide

C30H35N5O4S — CID 90646735

IUPAC5-(4-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
SMILESCC(C)Oc1ncnc(C2CC2)c1-c1ccc2c(n1)C1(CCCC1)CN2C(=O)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C30H35N5O4S/c1-19(2)39-28-25(26(21-8-9-21)32-18-33-28)23-12-13-24-27(34-23)30(14-4-5-15-30)17-35(24)29(36)31-16-20-6-10-22(11-7-20)40(3,37)38/h6-7,10-13,18-19,21H,4-5,8-9,14-17H2,1-3H3,(H,31,36)
InChIKeyLIXPIEGEBSVEKA-UHFFFAOYSA-N
MW561.71 g/mol
LogP5.15
Rot. Bonds7

About 5-(4-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide

5-(4-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (PubChem CID 90646735) has the molecular formula C30H35N5O4S and a molecular weight of 561.71 g/mol. Its IUPAC name is 5-(4-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

Compound Name5-(4-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
PubChem CID90646735
Molecular FormulaC30H35N5O4S
Molecular Weight561.71 g/mol
Exact Mass561.24
IUPAC Name5-(4-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
SMILESCC(C)Oc1ncnc(C2CC2)c1-c1ccc2c(n1)C1(CCCC1)CN2C(=O)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C30H35N5O4S/c1-19(2)39-28-25(26(21-8-9-21)32-18-33-28)23-12-13-24-27(34-23)30(14-4-5-15-30)17-35(24)29(36)31-16-20-6-10-22(11-7-20)40(3,37)38/h6-7,10-13,18-19,21H,4-5,8-9,14-17H2,1-3H3,(H,31,36)
InChIKeyLIXPIEGEBSVEKA-UHFFFAOYSA-N
XLogP5.15
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.71
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?
The IUPAC name of 5-(4-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide (CID 90646735) is 5-(4-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide.
What is the SMILES notation for 5-(4-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?
The canonical SMILES for 5-(4-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is CC(C)Oc1ncnc(C2CC2)c1-c1ccc2c(n1)C1(CCCC1)CN2C(=O)NCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 5-(4-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?
The InChIKey is LIXPIEGEBSVEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4S/c1-19(2)39-28-25(26(21-8-9-21)32-18-33-28)23-12-13-24-27(34-23)30(14-4-5-15-30)17-35(24)29(36)31-16-20-6-10-22(11-7-20)40(3,37)38/h6-7,10-13,18-19,21H,4-5,8-9,14-17H2,1-3H3,(H,31,36).
What are the key properties of 5-(4-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide?
5-(4-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 561.71 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopropyl-6-propan-2-yloxypyrimidin-5-yl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 90646735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).