2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C34H38ClF2N7O2 — CID 139451294

IUPAC2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C(C)C)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C34H38ClF2N7O2/c1-21(2)43-14-5-7-25(43)20-46-34-39-28-19-41(29-8-4-6-23-9-10-27(37)31(35)30(23)29)15-12-26(28)32(40-34)42-16-17-44(33(45)22(3)36)24(18-42)11-13-38/h4,6,8-10,21,24-25H,3,5,7,11-12,14-20H2,1-2H3/t24-,25-/m0/s1
InChIKeyOGFIANPBGNMKGL-DQEYMECFSA-N
MW650.17 g/mol
LogP5.65
Rot. Bonds8

About 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 139451294) has the molecular formula C34H38ClF2N7O2 and a molecular weight of 650.17 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID139451294
Molecular FormulaC34H38ClF2N7O2
Molecular Weight650.17 g/mol
Exact Mass649.27
IUPAC Name2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C(C)C)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C34H38ClF2N7O2/c1-21(2)43-14-5-7-25(43)20-46-34-39-28-19-41(29-8-4-6-23-9-10-27(37)31(35)30(23)29)15-12-26(28)32(40-34)42-16-17-44(33(45)22(3)36)24(18-42)11-13-38/h4,6,8-10,21,24-25H,3,5,7,11-12,14-20H2,1-2H3/t24-,25-/m0/s1
InChIKeyOGFIANPBGNMKGL-DQEYMECFSA-N
XLogP5.65
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.17
LogP ≤ 55.65
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-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 139451294) is 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C(C)C)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is OGFIANPBGNMKGL-DQEYMECFSA-N. The full InChI is InChI=1S/C34H38ClF2N7O2/c1-21(2)43-14-5-7-25(43)20-46-34-39-28-19-41(29-8-4-6-23-9-10-27(37)31(35)30(23)29)15-12-26(28)32(40-34)42-16-17-44(33(45)22(3)36)24(18-42)11-13-38/h4,6,8-10,21,24-25H,3,5,7,11-12,14-20H2,1-2H3/t24-,25-/m0/s1.
What are the key properties of 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 650.17 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 139451294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).