N-[(1S)-1'-[6-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-5-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide

C31H35ClN6O2S2 — CID 146485564

IUPACN-[(1S)-1'-[6-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-5-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc2c(c1)CC1(CCN(c3cnc4nc(Sc5ccnc(C)c5Cl)ccc4n3)CC1)[C@@H]2NS(=O)C(C)(C)C
InChIInChI=1S/C31H35ClN6O2S2/c1-19-27(32)24(10-13-33-19)41-26-9-8-23-29(36-26)34-18-25(35-23)38-14-11-31(12-15-38)17-20-16-21(40-5)6-7-22(20)28(31)37-42(39)30(2,3)4/h6-10,13,16,18,28,37H,11-12,14-15,17H2,1-5H3/t28-,42?/m1/s1
InChIKeyAAVXXJKHRWZWOG-QHBARCIZSA-N
MW623.25 g/mol
LogP6.48
Rot. Bonds6

About N-[(1S)-1'-[6-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-5-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide

N-[(1S)-1'-[6-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-5-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (PubChem CID 146485564) has the molecular formula C31H35ClN6O2S2 and a molecular weight of 623.25 g/mol. Its IUPAC name is N-[(1S)-1'-[6-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-5-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1S)-1'-[6-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-5-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
PubChem CID146485564
Molecular FormulaC31H35ClN6O2S2
Molecular Weight623.25 g/mol
Exact Mass622.20
IUPAC NameN-[(1S)-1'-[6-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-5-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc2c(c1)CC1(CCN(c3cnc4nc(Sc5ccnc(C)c5Cl)ccc4n3)CC1)[C@@H]2NS(=O)C(C)(C)C
InChIInChI=1S/C31H35ClN6O2S2/c1-19-27(32)24(10-13-33-19)41-26-9-8-23-29(36-26)34-18-25(35-23)38-14-11-31(12-15-38)17-20-16-21(40-5)6-7-22(20)28(31)37-42(39)30(2,3)4/h6-10,13,16,18,28,37H,11-12,14-15,17H2,1-5H3/t28-,42?/m1/s1
InChIKeyAAVXXJKHRWZWOG-QHBARCIZSA-N
XLogP6.48
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.25
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(1S)-1'-[6-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-5-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1'-[6-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-5-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1S)-1'-[6-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-5-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (CID 146485564) is N-[(1S)-1'-[6-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-5-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1S)-1'-[6-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-5-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1S)-1'-[6-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-5-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide is COc1ccc2c(c1)CC1(CCN(c3cnc4nc(Sc5ccnc(C)c5Cl)ccc4n3)CC1)[C@@H]2NS(=O)C(C)(C)C.
What is the InChIKey of N-[(1S)-1'-[6-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-5-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is AAVXXJKHRWZWOG-QHBARCIZSA-N. The full InChI is InChI=1S/C31H35ClN6O2S2/c1-19-27(32)24(10-13-33-19)41-26-9-8-23-29(36-26)34-18-25(35-23)38-14-11-31(12-15-38)17-20-16-21(40-5)6-7-22(20)28(31)37-42(39)30(2,3)4/h6-10,13,16,18,28,37H,11-12,14-15,17H2,1-5H3/t28-,42?/m1/s1.
What are the key properties of N-[(1S)-1'-[6-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-5-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
N-[(1S)-1'-[6-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-5-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 623.25 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1'-[6-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]pyrido[2,3-b]pyrazin-2-yl]-5-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 146485564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).