2-[(2S)-4-[5-(2-cyclopropylphenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C35H39FN6O3 — CID 171582219

IUPAC2-[(2S)-4-[5-(2-cyclopropylphenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4ccccc4C4CC4)c4c(c23)OCCC4)C[C@@H]1CC#N
InChIInChI=1S/C35H39FN6O3/c1-22(36)34(43)42-17-16-41(20-24(42)13-14-37)33-31-30(38-35(39-33)45-21-25-7-5-15-40(25)2)19-29(28-10-6-18-44-32(28)31)27-9-4-3-8-26(27)23-11-12-23/h3-4,8-9,19,23-25H,1,5-7,10-13,15-18,20-21H2,2H3/t24-,25-/m0/s1
InChIKeyNBNMQORDFDBQTN-DQEYMECFSA-N
MW610.73 g/mol
LogP5.39
Rot. Bonds8

About 2-[(2S)-4-[5-(2-cyclopropylphenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[5-(2-cyclopropylphenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 171582219) has the molecular formula C35H39FN6O3 and a molecular weight of 610.73 g/mol. Its IUPAC name is 2-[(2S)-4-[5-(2-cyclopropylphenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[5-(2-cyclopropylphenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID171582219
Molecular FormulaC35H39FN6O3
Molecular Weight610.73 g/mol
Exact Mass610.31
IUPAC Name2-[(2S)-4-[5-(2-cyclopropylphenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4ccccc4C4CC4)c4c(c23)OCCC4)C[C@@H]1CC#N
InChIInChI=1S/C35H39FN6O3/c1-22(36)34(43)42-17-16-41(20-24(42)13-14-37)33-31-30(38-35(39-33)45-21-25-7-5-15-40(25)2)19-29(28-10-6-18-44-32(28)31)27-9-4-3-8-26(27)23-11-12-23/h3-4,8-9,19,23-25H,1,5-7,10-13,15-18,20-21H2,2H3/t24-,25-/m0/s1
InChIKeyNBNMQORDFDBQTN-DQEYMECFSA-N
XLogP5.39
TPSA94.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 55.39
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-[5-(2-cyclopropylphenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-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-[5-(2-cyclopropylphenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[5-(2-cyclopropylphenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 171582219) is 2-[(2S)-4-[5-(2-cyclopropylphenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[5-(2-cyclopropylphenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[5-(2-cyclopropylphenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4ccccc4C4CC4)c4c(c23)OCCC4)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[5-(2-cyclopropylphenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is NBNMQORDFDBQTN-DQEYMECFSA-N. The full InChI is InChI=1S/C35H39FN6O3/c1-22(36)34(43)42-17-16-41(20-24(42)13-14-37)33-31-30(38-35(39-33)45-21-25-7-5-15-40(25)2)19-29(28-10-6-18-44-32(28)31)27-9-4-3-8-26(27)23-11-12-23/h3-4,8-9,19,23-25H,1,5-7,10-13,15-18,20-21H2,2H3/t24-,25-/m0/s1.
What are the key properties of 2-[(2S)-4-[5-(2-cyclopropylphenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[5-(2-cyclopropylphenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 610.73 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[5-(2-cyclopropylphenyl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 171582219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).