N-[(1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide

C30H36ClN7O2S2 — CID 164743814

IUPACN-[(1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc2c(c1)[C@@H](NS(=O)C(C)(C)C)C1(CCN(c3nc(C)c(Sc4ccnc(N)c4Cl)c4nccn34)CC1)C2
InChIInChI=1S/C30H36ClN7O2S2/c1-18-24(41-22-8-11-33-26(32)23(22)31)27-34-12-15-38(27)28(35-18)37-13-9-30(10-14-37)17-19-6-7-20(40-5)16-21(19)25(30)36-42(39)29(2,3)4/h6-8,11-12,15-16,25,36H,9-10,13-14,17H2,1-5H3,(H2,32,33)/t25-,42?/m1/s1
InChIKeySJAKNANWVIDYSV-APEJCNLVSA-N
MW626.25 g/mol
LogP5.76
Rot. Bonds6

About N-[(1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide

N-[(1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (PubChem CID 164743814) has the molecular formula C30H36ClN7O2S2 and a molecular weight of 626.25 g/mol. Its IUPAC name is N-[(1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
PubChem CID164743814
Molecular FormulaC30H36ClN7O2S2
Molecular Weight626.25 g/mol
Exact Mass625.21
IUPAC NameN-[(1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc2c(c1)[C@@H](NS(=O)C(C)(C)C)C1(CCN(c3nc(C)c(Sc4ccnc(N)c4Cl)c4nccn34)CC1)C2
InChIInChI=1S/C30H36ClN7O2S2/c1-18-24(41-22-8-11-33-26(32)23(22)31)27-34-12-15-38(27)28(35-18)37-13-9-30(10-14-37)17-19-6-7-20(40-5)16-21(19)25(30)36-42(39)29(2,3)4/h6-8,11-12,15-16,25,36H,9-10,13-14,17H2,1-5H3,(H2,32,33)/t25-,42?/m1/s1
InChIKeySJAKNANWVIDYSV-APEJCNLVSA-N
XLogP5.76
TPSA110.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.25
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide (CID 164743814) is N-[(1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide is COc1ccc2c(c1)[C@@H](NS(=O)C(C)(C)C)C1(CCN(c3nc(C)c(Sc4ccnc(N)c4Cl)c4nccn34)CC1)C2.
What is the InChIKey of N-[(1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is SJAKNANWVIDYSV-APEJCNLVSA-N. The full InChI is InChI=1S/C30H36ClN7O2S2/c1-18-24(41-22-8-11-33-26(32)23(22)31)27-34-12-15-38(27)28(35-18)37-13-9-30(10-14-37)17-19-6-7-20(40-5)16-21(19)25(30)36-42(39)29(2,3)4/h6-8,11-12,15-16,25,36H,9-10,13-14,17H2,1-5H3,(H2,32,33)/t25-,42?/m1/s1.
What are the key properties of N-[(1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide?
N-[(1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 626.25 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]-6-methoxyspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 164743814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).