1-[(3S)-4-[(6R,7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C33H40FN5O3 — CID 166633301

IUPAC1-[(3S)-4-[(6R,7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@H](F)CN3C)nc3c2C[C@@H](C)[C@H](c2cc(O)cc4ccccc24)C3)[C@@H](C)C1
InChIInChI=1S/C33H40FN5O3/c1-5-31(41)38-10-11-39(21(3)17-38)32-29-12-20(2)27(28-15-25(40)13-22-8-6-7-9-26(22)28)16-30(29)35-33(36-32)42-19-24-14-23(34)18-37(24)4/h5-9,13,15,20-21,23-24,27,40H,1,10-12,14,16-19H2,2-4H3/t20-,21+,23+,24+,27-/m1/s1
InChIKeyFFYNXYQEJRILLB-NJMXUBAQSA-N
MW573.71 g/mol
LogP4.50
Rot. Bonds6

About 1-[(3S)-4-[(6R,7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3S)-4-[(6R,7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 166633301) has the molecular formula C33H40FN5O3 and a molecular weight of 573.71 g/mol. Its IUPAC name is 1-[(3S)-4-[(6R,7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-4-[(6R,7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID166633301
Molecular FormulaC33H40FN5O3
Molecular Weight573.71 g/mol
Exact Mass573.31
IUPAC Name1-[(3S)-4-[(6R,7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@H](F)CN3C)nc3c2C[C@@H](C)[C@H](c2cc(O)cc4ccccc24)C3)[C@@H](C)C1
InChIInChI=1S/C33H40FN5O3/c1-5-31(41)38-10-11-39(21(3)17-38)32-29-12-20(2)27(28-15-25(40)13-22-8-6-7-9-26(22)28)16-30(29)35-33(36-32)42-19-24-14-23(34)18-37(24)4/h5-9,13,15,20-21,23-24,27,40H,1,10-12,14,16-19H2,2-4H3/t20-,21+,23+,24+,27-/m1/s1
InChIKeyFFYNXYQEJRILLB-NJMXUBAQSA-N
XLogP4.50
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.71
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(3S)-4-[(6R,7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one 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 1-[(3S)-4-[(6R,7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-4-[(6R,7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 166633301) is 1-[(3S)-4-[(6R,7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-4-[(6R,7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-4-[(6R,7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[C@H](F)CN3C)nc3c2C[C@@H](C)[C@H](c2cc(O)cc4ccccc24)C3)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-4-[(6R,7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is FFYNXYQEJRILLB-NJMXUBAQSA-N. The full InChI is InChI=1S/C33H40FN5O3/c1-5-31(41)38-10-11-39(21(3)17-38)32-29-12-20(2)27(28-15-25(40)13-22-8-6-7-9-26(22)28)16-30(29)35-33(36-32)42-19-24-14-23(34)18-37(24)4/h5-9,13,15,20-21,23-24,27,40H,1,10-12,14,16-19H2,2-4H3/t20-,21+,23+,24+,27-/m1/s1.
What are the key properties of 1-[(3S)-4-[(6R,7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(3S)-4-[(6R,7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 573.71 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[(6R,7R)-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166633301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).