2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C32H34FN7O2 — CID 167139330

IUPAC2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3cc(-c4cccc5c4C4CC4C5)cnc23)C[C@@H]1CC#N
InChIInChI=1S/C32H34FN7O2/c1-3-28(41)40-10-9-39(17-23(40)7-8-34)31-30-27(36-32(37-31)42-18-24-14-22(33)16-38(24)2)13-21(15-35-30)25-6-4-5-19-11-20-12-26(20)29(19)25/h3-6,13,15,20,22-24,26H,1,7,9-12,14,16-18H2,2H3/t20?,22-,23+,24+,26?/m1/s1
InChIKeyYQPZDMRKNRUKMW-RKERKTPJSA-N
MW567.67 g/mol
LogP3.89
Rot. Bonds7

About 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 167139330) has the molecular formula C32H34FN7O2 and a molecular weight of 567.67 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID167139330
Molecular FormulaC32H34FN7O2
Molecular Weight567.67 g/mol
Exact Mass567.28
IUPAC Name2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3cc(-c4cccc5c4C4CC4C5)cnc23)C[C@@H]1CC#N
InChIInChI=1S/C32H34FN7O2/c1-3-28(41)40-10-9-39(17-23(40)7-8-34)31-30-27(36-32(37-31)42-18-24-14-22(33)16-38(24)2)13-21(15-35-30)25-6-4-5-19-11-20-12-26(20)29(19)25/h3-6,13,15,20,22-24,26H,1,7,9-12,14,16-18H2,2H3/t20?,22-,23+,24+,26?/m1/s1
InChIKeyYQPZDMRKNRUKMW-RKERKTPJSA-N
XLogP3.89
TPSA98.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.67
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-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-[(2S)-4-[7-(3,4-dihydro-2H-thiochromen-5-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167139307
2-[(2S)-4-[7-(5-chloroisoquinolin-4-yl)-6,8-difluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167140501
2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 171413969
2-[(2S)-4-[8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(4-fluoro-5,6,7,8-tetrahydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167140584
2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167139208
2-[(2S)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 171412777
7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-1,6-naphthyridine-3-carbonitrile
CID 171413673
1-[(2R)-4-[7-[(1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 171413203
2-[(2S)-4-[7-[(1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 167139210
2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-6,8-difluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 171412610
2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167140443
2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 170310655

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 167139330) is 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3cc(-c4cccc5c4C4CC4C5)cnc23)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is YQPZDMRKNRUKMW-RKERKTPJSA-N. The full InChI is InChI=1S/C32H34FN7O2/c1-3-28(41)40-10-9-39(17-23(40)7-8-34)31-30-27(36-32(37-31)42-18-24-14-22(33)16-38(24)2)13-21(15-35-30)25-6-4-5-19-11-20-12-26(20)29(19)25/h3-6,13,15,20,22-24,26H,1,7,9-12,14,16-18H2,2H3/t20?,22-,23+,24+,26?/m1/s1.
What are the key properties of 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 567.67 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 167139330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).