2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C33H35FN6O2 — CID 167139237

IUPAC2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5c4CC4CC54)ccc23)C[C@@H]1CC#N
InChIInChI=1S/C33H35FN6O2/c1-3-29(41)40-15-14-39(18-21(40)11-12-35)32-26-10-9-25(23-7-4-8-24-27-16-20(27)17-28(23)24)30(34)31(26)36-33(37-32)42-19-22-6-5-13-38(22)2/h3-4,7-10,20-22,27H,1,5-6,11,13-19H2,2H3/t20?,21-,22-,27?/m0/s1
InChIKeyIHVADLOMEQNCDN-PQYNRNFHSA-N
MW566.68 g/mol
LogP4.69
Rot. Bonds7

About 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 167139237) has the molecular formula C33H35FN6O2 and a molecular weight of 566.68 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID167139237
Molecular FormulaC33H35FN6O2
Molecular Weight566.68 g/mol
Exact Mass566.28
IUPAC Name2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5c4CC4CC54)ccc23)C[C@@H]1CC#N
InChIInChI=1S/C33H35FN6O2/c1-3-29(41)40-15-14-39(18-21(40)11-12-35)32-26-10-9-25(23-7-4-8-24-27-16-20(27)17-28(23)24)30(34)31(26)36-33(37-32)42-19-22-6-5-13-38(22)2/h3-4,7-10,20-22,27H,1,5-6,11,13-19H2,2H3/t20?,21-,22-,27?/m0/s1
InChIKeyIHVADLOMEQNCDN-PQYNRNFHSA-N
XLogP4.69
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.68
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 167139237) is 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-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-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5c4CC4CC54)ccc23)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is IHVADLOMEQNCDN-PQYNRNFHSA-N. The full InChI is InChI=1S/C33H35FN6O2/c1-3-29(41)40-15-14-39(18-21(40)11-12-35)32-26-10-9-25(23-7-4-8-24-27-16-20(27)17-28(23)24)30(34)31(26)36-33(37-32)42-19-22-6-5-13-38(22)2/h3-4,7-10,20-22,27H,1,5-6,11,13-19H2,2H3/t20?,21-,22-,27?/m0/s1.
What are the key properties of 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 566.68 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 167139237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).