2-[1-(2-fluoroprop-2-enoyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile

C33H37FN6O3 — CID 146389333

IUPAC2-[1-(2-fluoroprop-2-enoyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCC(c2cc(O)cc4ccccc24)C3)CC1CC#N
InChIInChI=1S/C33H37FN6O3/c1-21(34)32(42)40-15-14-39(19-24(40)11-12-35)31-28-10-9-23(29-18-26(41)16-22-6-3-4-8-27(22)29)17-30(28)36-33(37-31)43-20-25-7-5-13-38(25)2/h3-4,6,8,16,18,23-25,41H,1,5,7,9-11,13-15,17,19-20H2,2H3
InChIKeyCZQQSWIQLAELLX-UHFFFAOYSA-N
MW584.70 g/mol
LogP4.49
Rot. Bonds7

About 2-[1-(2-fluoroprop-2-enoyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile

2-[1-(2-fluoroprop-2-enoyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 146389333) has the molecular formula C33H37FN6O3 and a molecular weight of 584.70 g/mol. Its IUPAC name is 2-[1-(2-fluoroprop-2-enoyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-fluoroprop-2-enoyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID146389333
Molecular FormulaC33H37FN6O3
Molecular Weight584.70 g/mol
Exact Mass584.29
IUPAC Name2-[1-(2-fluoroprop-2-enoyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCC(c2cc(O)cc4ccccc24)C3)CC1CC#N
InChIInChI=1S/C33H37FN6O3/c1-21(34)32(42)40-15-14-39(19-24(40)11-12-35)31-28-10-9-23(29-18-26(41)16-22-6-3-4-8-27(22)29)17-30(28)36-33(37-31)43-20-25-7-5-13-38(25)2/h3-4,6,8,16,18,23-25,41H,1,5,7,9-11,13-15,17,19-20H2,2H3
InChIKeyCZQQSWIQLAELLX-UHFFFAOYSA-N
XLogP4.49
TPSA105.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.70
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[1-(2-fluoroprop-2-enoyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluoroprop-2-enoyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[1-(2-fluoroprop-2-enoyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile (CID 146389333) is 2-[1-(2-fluoroprop-2-enoyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2-fluoroprop-2-enoyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[1-(2-fluoroprop-2-enoyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCC(c2cc(O)cc4ccccc24)C3)CC1CC#N.
What is the InChIKey of 2-[1-(2-fluoroprop-2-enoyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is CZQQSWIQLAELLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O3/c1-21(34)32(42)40-15-14-39(19-24(40)11-12-35)31-28-10-9-23(29-18-26(41)16-22-6-3-4-8-27(22)29)17-30(28)36-33(37-31)43-20-25-7-5-13-38(25)2/h3-4,6,8,16,18,23-25,41H,1,5,7,9-11,13-15,17,19-20H2,2H3.
What are the key properties of 2-[1-(2-fluoroprop-2-enoyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile?
2-[1-(2-fluoroprop-2-enoyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 584.70 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluoroprop-2-enoyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146389333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).