2-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazine-1-carbonyl]-1H-indole-5-carbonitrile

C25H24FN7O3 — CID 118045851

IUPAC2-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazine-1-carbonyl]-1H-indole-5-carbonitrile
SMILESCOc1cc2c(N)nc(N3CCN(C(=O)c4cc5cc(C#N)ccc5[nH]4)C[C@@H]3C)nc2c(F)c1OC
InChIInChI=1S/C25H24FN7O3/c1-13-12-32(24(34)18-9-15-8-14(11-27)4-5-17(15)29-18)6-7-33(13)25-30-21-16(23(28)31-25)10-19(35-2)22(36-3)20(21)26/h4-5,8-10,13,29H,6-7,12H2,1-3H3,(H2,28,30,31)/t13-/m0/s1
InChIKeySBKYVWWCIWEZIC-ZDUSSCGKSA-N
MW489.51 g/mol
LogP3.07
Rot. Bonds4

About 2-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazine-1-carbonyl]-1H-indole-5-carbonitrile

2-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazine-1-carbonyl]-1H-indole-5-carbonitrile (PubChem CID 118045851) has the molecular formula C25H24FN7O3 and a molecular weight of 489.51 g/mol. Its IUPAC name is 2-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazine-1-carbonyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazine-1-carbonyl]-1H-indole-5-carbonitrile
PubChem CID118045851
Molecular FormulaC25H24FN7O3
Molecular Weight489.51 g/mol
Exact Mass489.19
IUPAC Name2-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazine-1-carbonyl]-1H-indole-5-carbonitrile
SMILESCOc1cc2c(N)nc(N3CCN(C(=O)c4cc5cc(C#N)ccc5[nH]4)C[C@@H]3C)nc2c(F)c1OC
InChIInChI=1S/C25H24FN7O3/c1-13-12-32(24(34)18-9-15-8-14(11-27)4-5-17(15)29-18)6-7-33(13)25-30-21-16(23(28)31-25)10-19(35-2)22(36-3)20(21)26/h4-5,8-10,13,29H,6-7,12H2,1-3H3,(H2,28,30,31)/t13-/m0/s1
InChIKeySBKYVWWCIWEZIC-ZDUSSCGKSA-N
XLogP3.07
TPSA133.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazine-1-carbonyl]-1H-indole-5-carbonitrile?
The IUPAC name of 2-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazine-1-carbonyl]-1H-indole-5-carbonitrile (CID 118045851) is 2-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazine-1-carbonyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 2-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazine-1-carbonyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 2-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazine-1-carbonyl]-1H-indole-5-carbonitrile is COc1cc2c(N)nc(N3CCN(C(=O)c4cc5cc(C#N)ccc5[nH]4)C[C@@H]3C)nc2c(F)c1OC.
What is the InChIKey of 2-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazine-1-carbonyl]-1H-indole-5-carbonitrile?
The InChIKey is SBKYVWWCIWEZIC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H24FN7O3/c1-13-12-32(24(34)18-9-15-8-14(11-27)4-5-17(15)29-18)6-7-33(13)25-30-21-16(23(28)31-25)10-19(35-2)22(36-3)20(21)26/h4-5,8-10,13,29H,6-7,12H2,1-3H3,(H2,28,30,31)/t13-/m0/s1.
What are the key properties of 2-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazine-1-carbonyl]-1H-indole-5-carbonitrile?
2-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazine-1-carbonyl]-1H-indole-5-carbonitrile has a molecular weight of 489.51 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-(4-amino-8-fluoro-6,7-dimethoxyquinazolin-2-yl)-3-methylpiperazine-1-carbonyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 118045851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).