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

C27H28ClN7OS — CID 149406631

IUPAC(3R)-1'-[8-[[3-chloro-2-(cyclopropylamino)-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine
SMILESCc1nc(N2CCC3(CC2)Oc2ccccc2[C@H]3N)n2ccnc2c1Sc1ccnc(NC2CC2)c1Cl
InChIInChI=1S/C27H28ClN7OS/c1-16-22(37-20-8-11-30-24(21(20)28)33-17-6-7-17)25-31-12-15-35(25)26(32-16)34-13-9-27(10-14-34)23(29)18-4-2-3-5-19(18)36-27/h2-5,8,11-12,15,17,23H,6-7,9-10,13-14,29H2,1H3,(H,30,33)/t23-/m1/s1
InChIKeyYQKONBAYYUPNAP-HSZRJFAPSA-N
MW534.09 g/mol
LogP5.24
Rot. Bonds5

About (3R)-1'-[8-[[3-chloro-2-(cyclopropylamino)-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-(cyclopropylamino)-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine (PubChem CID 149406631) has the molecular formula C27H28ClN7OS and a molecular weight of 534.09 g/mol. Its IUPAC name is (3R)-1'-[8-[[3-chloro-2-(cyclopropylamino)-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-(cyclopropylamino)-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine
PubChem CID149406631
Molecular FormulaC27H28ClN7OS
Molecular Weight534.09 g/mol
Exact Mass533.18
IUPAC Name(3R)-1'-[8-[[3-chloro-2-(cyclopropylamino)-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine
SMILESCc1nc(N2CCC3(CC2)Oc2ccccc2[C@H]3N)n2ccnc2c1Sc1ccnc(NC2CC2)c1Cl
InChIInChI=1S/C27H28ClN7OS/c1-16-22(37-20-8-11-30-24(21(20)28)33-17-6-7-17)25-31-12-15-35(25)26(32-16)34-13-9-27(10-14-34)23(29)18-4-2-3-5-19(18)36-27/h2-5,8,11-12,15,17,23H,6-7,9-10,13-14,29H2,1H3,(H,30,33)/t23-/m1/s1
InChIKeyYQKONBAYYUPNAP-HSZRJFAPSA-N
XLogP5.24
TPSA93.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.09
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-1'-[8-[[3-chloro-2-(cyclopropylamino)-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-(cyclopropylamino)-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-(cyclopropylamino)-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine (CID 149406631) is (3R)-1'-[8-[[3-chloro-2-(cyclopropylamino)-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-(cyclopropylamino)-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-(cyclopropylamino)-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine is Cc1nc(N2CCC3(CC2)Oc2ccccc2[C@H]3N)n2ccnc2c1Sc1ccnc(NC2CC2)c1Cl.
What is the InChIKey of (3R)-1'-[8-[[3-chloro-2-(cyclopropylamino)-4-pyridinyl]sulfanyl]-7-methylimidazo[1,2-c]pyrimidin-5-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-amine?
The InChIKey is YQKONBAYYUPNAP-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28ClN7OS/c1-16-22(37-20-8-11-30-24(21(20)28)33-17-6-7-17)25-31-12-15-35(25)26(32-16)34-13-9-27(10-14-34)23(29)18-4-2-3-5-19(18)36-27/h2-5,8,11-12,15,17,23H,6-7,9-10,13-14,29H2,1H3,(H,30,33)/t23-/m1/s1.
What are the key properties of (3R)-1'-[8-[[3-chloro-2-(cyclopropylamino)-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-(cyclopropylamino)-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 534.09 g/mol, XLogP of 5.24, 5 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-(cyclopropylamino)-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 149406631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).