2-[(2S)-4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C29H29F2N7OS — CID 170439019

IUPAC2-[(2S)-4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESN#CC[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4csc5ccccc45)ncc23)CCN1
InChIInChI=1S/C29H29F2N7OS/c30-18-12-29(7-3-10-38(29)14-18)17-39-28-35-26-21(27(36-28)37-11-9-33-19(15-37)6-8-32)13-34-25(24(26)31)22-16-40-23-5-2-1-4-20(22)23/h1-2,4-5,13,16,18-19,33H,3,6-7,9-12,14-15,17H2/t18-,19+,29+/m1/s1
InChIKeyFFMIJJARERUCIL-ZPJKGSQLSA-N
MW561.66 g/mol
LogP4.69
Rot. Bonds6

About 2-[(2S)-4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 170439019) has the molecular formula C29H29F2N7OS and a molecular weight of 561.66 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID170439019
Molecular FormulaC29H29F2N7OS
Molecular Weight561.66 g/mol
Exact Mass561.21
IUPAC Name2-[(2S)-4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESN#CC[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4csc5ccccc45)ncc23)CCN1
InChIInChI=1S/C29H29F2N7OS/c30-18-12-29(7-3-10-38(29)14-18)17-39-28-35-26-21(27(36-28)37-11-9-33-19(15-37)6-8-32)13-34-25(24(26)31)22-16-40-23-5-2-1-4-20(22)23/h1-2,4-5,13,16,18-19,33H,3,6-7,9-12,14-15,17H2/t18-,19+,29+/m1/s1
InChIKeyFFMIJJARERUCIL-ZPJKGSQLSA-N
XLogP4.69
TPSA90.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.66
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(2S)-4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
CID 170618988
2-[1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]azepan-4-yl]acetonitrile
CID 166157531
2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyquinazolin-4-yl]piperazin-2-yl]acetonitrile
CID 162719764
2-[(2S)-4-(2-ethoxy-8-fluoro-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl)piperazin-2-yl]acetonitrile
CID 154643843
7-(2-cyclobutylphenyl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidine;dihydrochloride
CID 164521465
2-[(2S)-4-[7-(2-cyclopropylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
CID 170438938
2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]pyrido[4,3-d]pyrimidin-4-yl]-1-[(Z)-2-fluoro-3-pyridin-2-ylprop-2-enoyl]piperazin-2-yl]acetonitrile
CID 170439074
8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-naphthalen-1-yl-4-(2,2,2-trifluoroethoxy)pyrido[4,3-d]pyrimidine
CID 175977921
4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[4-(hydroxymethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166157490
8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(1-methylindazol-7-yl)-4-piperidin-1-ylpyrido[4,3-d]pyrimidine
CID 174198390
7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 165162923
tert-butyl (1R,5S)-3-[7-(2-cyanophenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164521572

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 170439019) is 2-[(2S)-4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is N#CC[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4csc5ccccc45)ncc23)CCN1.
What is the InChIKey of 2-[(2S)-4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is FFMIJJARERUCIL-ZPJKGSQLSA-N. The full InChI is InChI=1S/C29H29F2N7OS/c30-18-12-29(7-3-10-38(29)14-18)17-39-28-35-26-21(27(36-28)37-11-9-33-19(15-37)6-8-32)13-34-25(24(26)31)22-16-40-23-5-2-1-4-20(22)23/h1-2,4-5,13,16,18-19,33H,3,6-7,9-12,14-15,17H2/t18-,19+,29+/m1/s1.
What are the key properties of 2-[(2S)-4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 561.66 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-(1-benzothiophen-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 170439019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).