2-[3-[(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methylpyrrolo[2,3-b]pyridin-1-yl]acetonitrile

C27H24N6S — CID 51000424

IUPAC2-[3-[(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methylpyrrolo[2,3-b]pyridin-1-yl]acetonitrile
SMILESCc1c([C@H]2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc2n1CC#N
InChIInChI=1S/C27H24N6S/c1-18-25(21-8-4-12-29-26(21)33(18)15-11-28)20-7-5-14-32(17-20)27-30-13-10-22(31-27)24-16-19-6-2-3-9-23(19)34-24/h2-4,6,8-10,12-13,16,20H,5,7,14-15,17H2,1H3/t20-/m0/s1
InChIKeyOZRJTNXVIRAQAD-FQEVSTJZSA-N
MW464.60 g/mol
LogP5.92
Rot. Bonds4

About 2-[3-[(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methylpyrrolo[2,3-b]pyridin-1-yl]acetonitrile

2-[3-[(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methylpyrrolo[2,3-b]pyridin-1-yl]acetonitrile (PubChem CID 51000424) has the molecular formula C27H24N6S and a molecular weight of 464.60 g/mol. Its IUPAC name is 2-[3-[(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methylpyrrolo[2,3-b]pyridin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methylpyrrolo[2,3-b]pyridin-1-yl]acetonitrile
PubChem CID51000424
Molecular FormulaC27H24N6S
Molecular Weight464.60 g/mol
Exact Mass464.18
IUPAC Name2-[3-[(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methylpyrrolo[2,3-b]pyridin-1-yl]acetonitrile
SMILESCc1c([C@H]2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc2n1CC#N
InChIInChI=1S/C27H24N6S/c1-18-25(21-8-4-12-29-26(21)33(18)15-11-28)20-7-5-14-32(17-20)27-30-13-10-22(31-27)24-16-19-6-2-3-9-23(19)34-24/h2-4,6,8-10,12-13,16,20H,5,7,14-15,17H2,1H3/t20-/m0/s1
InChIKeyOZRJTNXVIRAQAD-FQEVSTJZSA-N
XLogP5.92
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methylpyrrolo[2,3-b]pyridin-1-yl]acetonitrile?
The IUPAC name of 2-[3-[(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methylpyrrolo[2,3-b]pyridin-1-yl]acetonitrile (CID 51000424) is 2-[3-[(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methylpyrrolo[2,3-b]pyridin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-[(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methylpyrrolo[2,3-b]pyridin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-[(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methylpyrrolo[2,3-b]pyridin-1-yl]acetonitrile is Cc1c([C@H]2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc2n1CC#N.
What is the InChIKey of 2-[3-[(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methylpyrrolo[2,3-b]pyridin-1-yl]acetonitrile?
The InChIKey is OZRJTNXVIRAQAD-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H24N6S/c1-18-25(21-8-4-12-29-26(21)33(18)15-11-28)20-7-5-14-32(17-20)27-30-13-10-22(31-27)24-16-19-6-2-3-9-23(19)34-24/h2-4,6,8-10,12-13,16,20H,5,7,14-15,17H2,1H3/t20-/m0/s1.
What are the key properties of 2-[3-[(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methylpyrrolo[2,3-b]pyridin-1-yl]acetonitrile?
2-[3-[(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methylpyrrolo[2,3-b]pyridin-1-yl]acetonitrile has a molecular weight of 464.60 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methylpyrrolo[2,3-b]pyridin-1-yl]acetonitrile is sourced from PubChem (CID 51000424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).