(7S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,4'-piperidine]-7-amine

C26H26ClN7O2S — CID 164743639

IUPAC(7S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,4'-piperidine]-7-amine
SMILESCc1nc(N2CCC3(CC2)Cc2cc4c(cc2[C@H]3N)OCO4)n2ccnc2c1Sc1ccnc(N)c1Cl
InChIInChI=1S/C26H26ClN7O2S/c1-14-21(37-19-2-5-30-23(29)20(19)27)24-31-6-9-34(24)25(32-14)33-7-3-26(4-8-33)12-15-10-17-18(36-13-35-17)11-16(15)22(26)28/h2,5-6,9-11,22H,3-4,7-8,12-13,28H2,1H3,(H2,29,30)/t22-/m1/s1
InChIKeyXHSTUNIWNIRABZ-JOCHJYFZSA-N
MW536.06 g/mol
LogP4.39
Rot. Bonds3

About (7S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,4'-piperidine]-7-amine

(7S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,4'-piperidine]-7-amine (PubChem CID 164743639) has the molecular formula C26H26ClN7O2S and a molecular weight of 536.06 g/mol. Its IUPAC name is (7S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,4'-piperidine]-7-amine.

Molecular Properties

Compound Name(7S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,4'-piperidine]-7-amine
PubChem CID164743639
Molecular FormulaC26H26ClN7O2S
Molecular Weight536.06 g/mol
Exact Mass535.16
IUPAC Name(7S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,4'-piperidine]-7-amine
SMILESCc1nc(N2CCC3(CC2)Cc2cc4c(cc2[C@H]3N)OCO4)n2ccnc2c1Sc1ccnc(N)c1Cl
InChIInChI=1S/C26H26ClN7O2S/c1-14-21(37-19-2-5-30-23(29)20(19)27)24-31-6-9-34(24)25(32-14)33-7-3-26(4-8-33)12-15-10-17-18(36-13-35-17)11-16(15)22(26)28/h2,5-6,9-11,22H,3-4,7-8,12-13,28H2,1H3,(H2,29,30)/t22-/m1/s1
InChIKeyXHSTUNIWNIRABZ-JOCHJYFZSA-N
XLogP4.39
TPSA116.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.06
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (7S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,4'-piperidine]-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,4'-piperidine]-7-amine?
The IUPAC name of (7S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,4'-piperidine]-7-amine (CID 164743639) is (7S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,4'-piperidine]-7-amine.
What is the SMILES notation for (7S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,4'-piperidine]-7-amine?
The canonical SMILES for (7S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,4'-piperidine]-7-amine is Cc1nc(N2CCC3(CC2)Cc2cc4c(cc2[C@H]3N)OCO4)n2ccnc2c1Sc1ccnc(N)c1Cl.
What is the InChIKey of (7S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,4'-piperidine]-7-amine?
The InChIKey is XHSTUNIWNIRABZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H26ClN7O2S/c1-14-21(37-19-2-5-30-23(29)20(19)27)24-31-6-9-34(24)25(32-14)33-7-3-26(4-8-33)12-15-10-17-18(36-13-35-17)11-16(15)22(26)28/h2,5-6,9-11,22H,3-4,7-8,12-13,28H2,1H3,(H2,29,30)/t22-/m1/s1.
What are the key properties of (7S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,4'-piperidine]-7-amine?
(7S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,4'-piperidine]-7-amine has a molecular weight of 536.06 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[f][1,3]benzodioxole-6,4'-piperidine]-7-amine is sourced from PubChem (CID 164743639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).