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

C27H27N5OS — CID 54585176

IUPAC2-[3-[(3S)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methylpyrrolo[2,3-b]pyridin-1-yl]ethanol
SMILESCc1c([C@@H]2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc2n1CCO
InChIInChI=1S/C27H27N5OS/c1-18-25(21-8-4-11-28-26(21)32(18)14-15-33)20-7-5-13-31(17-20)27-29-12-10-22(30-27)24-16-19-6-2-3-9-23(19)34-24/h2-4,6,8-12,16,20,33H,5,7,13-15,17H2,1H3/t20-/m1/s1
InChIKeyRXVRDGZXPYUYJA-HXUWFJFHSA-N
MW469.61 g/mol
LogP5.39
Rot. Bonds5

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

2-[3-[(3S)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methylpyrrolo[2,3-b]pyridin-1-yl]ethanol (PubChem CID 54585176) has the molecular formula C27H27N5OS and a molecular weight of 469.61 g/mol. Its IUPAC name is 2-[3-[(3S)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methylpyrrolo[2,3-b]pyridin-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-[(3S)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methylpyrrolo[2,3-b]pyridin-1-yl]ethanol
PubChem CID54585176
Molecular FormulaC27H27N5OS
Molecular Weight469.61 g/mol
Exact Mass469.19
IUPAC Name2-[3-[(3S)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methylpyrrolo[2,3-b]pyridin-1-yl]ethanol
SMILESCc1c([C@@H]2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc2n1CCO
InChIInChI=1S/C27H27N5OS/c1-18-25(21-8-4-11-28-26(21)32(18)14-15-33)20-7-5-13-31(17-20)27-29-12-10-22(30-27)24-16-19-6-2-3-9-23(19)34-24/h2-4,6,8-12,16,20,33H,5,7,13-15,17H2,1H3/t20-/m1/s1
InChIKeyRXVRDGZXPYUYJA-HXUWFJFHSA-N
XLogP5.39
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methylpyrrolo[2,3-b]pyridin-1-yl]ethanol?
The IUPAC name of 2-[3-[(3S)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methylpyrrolo[2,3-b]pyridin-1-yl]ethanol (CID 54585176) is 2-[3-[(3S)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methylpyrrolo[2,3-b]pyridin-1-yl]ethanol.
What is the SMILES notation for 2-[3-[(3S)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methylpyrrolo[2,3-b]pyridin-1-yl]ethanol?
The canonical SMILES for 2-[3-[(3S)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methylpyrrolo[2,3-b]pyridin-1-yl]ethanol is Cc1c([C@@H]2CCCN(c3nccc(-c4cc5ccccc5s4)n3)C2)c2cccnc2n1CCO.
What is the InChIKey of 2-[3-[(3S)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methylpyrrolo[2,3-b]pyridin-1-yl]ethanol?
The InChIKey is RXVRDGZXPYUYJA-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H27N5OS/c1-18-25(21-8-4-11-28-26(21)32(18)14-15-33)20-7-5-13-31(17-20)27-29-12-10-22(30-27)24-16-19-6-2-3-9-23(19)34-24/h2-4,6,8-12,16,20,33H,5,7,13-15,17H2,1H3/t20-/m1/s1.
What are the key properties of 2-[3-[(3S)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methylpyrrolo[2,3-b]pyridin-1-yl]ethanol?
2-[3-[(3S)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methylpyrrolo[2,3-b]pyridin-1-yl]ethanol has a molecular weight of 469.61 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl]-2-methylpyrrolo[2,3-b]pyridin-1-yl]ethanol is sourced from PubChem (CID 54585176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).