(3R)-1'-[8-[[3-chloro-2-(methylamino)-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine

C25H26ClN7OS — CID 147265387

IUPAC(3R)-1'-[8-[[3-chloro-2-(methylamino)-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine
SMILESCNc1nccc(Sc2c(C)nc(N3CCC4(CC3)Oc3ccccc3[C@H]4N)n3ccnc23)c1Cl
InChIInChI=1S/C25H26ClN7OS/c1-15-20(35-18-7-10-29-22(28-2)19(18)26)23-30-11-14-33(23)24(31-15)32-12-8-25(9-13-32)21(27)16-5-3-4-6-17(16)34-25/h3-7,10-11,14,21H,8-9,12-13,27H2,1-2H3,(H,28,29)/t21-/m1/s1
InChIKeyCPJJDKIYPRINJV-OAQYLSRUSA-N
MW508.05 g/mol
LogP4.71
Rot. Bonds4

About (3R)-1'-[8-[[3-chloro-2-(methylamino)-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine

(3R)-1'-[8-[[3-chloro-2-(methylamino)-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine (PubChem CID 147265387) has the molecular formula C25H26ClN7OS and a molecular weight of 508.05 g/mol. Its IUPAC name is (3R)-1'-[8-[[3-chloro-2-(methylamino)-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine.

Molecular Properties

Compound Name(3R)-1'-[8-[[3-chloro-2-(methylamino)-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine
PubChem CID147265387
Molecular FormulaC25H26ClN7OS
Molecular Weight508.05 g/mol
Exact Mass507.16
IUPAC Name(3R)-1'-[8-[[3-chloro-2-(methylamino)-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine
SMILESCNc1nccc(Sc2c(C)nc(N3CCC4(CC3)Oc3ccccc3[C@H]4N)n3ccnc23)c1Cl
InChIInChI=1S/C25H26ClN7OS/c1-15-20(35-18-7-10-29-22(28-2)19(18)26)23-30-11-14-33(23)24(31-15)32-12-8-25(9-13-32)21(27)16-5-3-4-6-17(16)34-25/h3-7,10-11,14,21H,8-9,12-13,27H2,1-2H3,(H,28,29)/t21-/m1/s1
InChIKeyCPJJDKIYPRINJV-OAQYLSRUSA-N
XLogP4.71
TPSA93.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.05
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-1'-[8-[[3-chloro-2-(methylamino)-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1'-[8-[[3-chloro-2-(methylamino)-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine?
The IUPAC name of (3R)-1'-[8-[[3-chloro-2-(methylamino)-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine (CID 147265387) is (3R)-1'-[8-[[3-chloro-2-(methylamino)-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine.
What is the SMILES notation for (3R)-1'-[8-[[3-chloro-2-(methylamino)-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine?
The canonical SMILES for (3R)-1'-[8-[[3-chloro-2-(methylamino)-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine is CNc1nccc(Sc2c(C)nc(N3CCC4(CC3)Oc3ccccc3[C@H]4N)n3ccnc23)c1Cl.
What is the InChIKey of (3R)-1'-[8-[[3-chloro-2-(methylamino)-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine?
The InChIKey is CPJJDKIYPRINJV-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H26ClN7OS/c1-15-20(35-18-7-10-29-22(28-2)19(18)26)23-30-11-14-33(23)24(31-15)32-12-8-25(9-13-32)21(27)16-5-3-4-6-17(16)34-25/h3-7,10-11,14,21H,8-9,12-13,27H2,1-2H3,(H,28,29)/t21-/m1/s1.
What are the key properties of (3R)-1'-[8-[[3-chloro-2-(methylamino)-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine?
(3R)-1'-[8-[[3-chloro-2-(methylamino)-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine has a molecular weight of 508.05 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1'-[8-[[3-chloro-2-(methylamino)-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine is sourced from PubChem (CID 147265387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).