(5S)-5-[[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one

C28H30ClF4N7O3 — CID 146652056

IUPAC(5S)-5-[[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one
SMILESCC(=O)N1CCN(c2nc(OC[C@@H]3CCC(=O)N3C)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C28H30ClF4N7O3/c1-13-9-19(34)35-25(22(13)28(31,32)33)21-18(29)10-17-24(23(21)30)36-27(43-12-16-5-6-20(42)38(16)4)37-26(17)40-8-7-39(15(3)41)11-14(40)2/h9-10,14,16H,5-8,11-12H2,1-4H3,(H2,34,35)/t14-,16-/m0/s1
InChIKeyOMCSOTSGTFMPEL-HOCLYGCPSA-N
MW624.04 g/mol
LogP4.45
Rot. Bonds5

About (5S)-5-[[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one

(5S)-5-[[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one (PubChem CID 146652056) has the molecular formula C28H30ClF4N7O3 and a molecular weight of 624.04 g/mol. Its IUPAC name is (5S)-5-[[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one
PubChem CID146652056
Molecular FormulaC28H30ClF4N7O3
Molecular Weight624.04 g/mol
Exact Mass623.20
IUPAC Name(5S)-5-[[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one
SMILESCC(=O)N1CCN(c2nc(OC[C@@H]3CCC(=O)N3C)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C28H30ClF4N7O3/c1-13-9-19(34)35-25(22(13)28(31,32)33)21-18(29)10-17-24(23(21)30)36-27(43-12-16-5-6-20(42)38(16)4)37-26(17)40-8-7-39(15(3)41)11-14(40)2/h9-10,14,16H,5-8,11-12H2,1-4H3,(H2,34,35)/t14-,16-/m0/s1
InChIKeyOMCSOTSGTFMPEL-HOCLYGCPSA-N
XLogP4.45
TPSA117.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.04
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S)-5-[[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-3-chloropropan-1-one
CID 164704988
1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[(2S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 167069562
1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(1-propan-2-ylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 177366437
2-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]triazole-4-carbonitrile
CID 176946897
1-[4-[6-chloro-7-[6-ethyl-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 159167438
1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146624853
6-[6-chloro-4-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 165123890
tert-butyl 4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175085391
[(2R,5S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2-[[1-(dimethylamino)cyclopropyl]methoxy]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]-(3-chloro-1,2,4-triazol-4-yl)methanone
CID 176946863
(3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 146624972
6-[6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-4-propan-2-ylquinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;prop-1-ene
CID 168962060
[(2S)-3-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazine-1-carbonyl]but-3-en-2-yl] N-[(19S)-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]carbamate
CID 178152791

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one?
The IUPAC name of (5S)-5-[[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one (CID 146652056) is (5S)-5-[[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one is CC(=O)N1CCN(c2nc(OC[C@@H]3CCC(=O)N3C)nc3c(F)c(-c4nc(N)cc(C)c4C(F)(F)F)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of (5S)-5-[[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one?
The InChIKey is OMCSOTSGTFMPEL-HOCLYGCPSA-N. The full InChI is InChI=1S/C28H30ClF4N7O3/c1-13-9-19(34)35-25(22(13)28(31,32)33)21-18(29)10-17-24(23(21)30)36-27(43-12-16-5-6-20(42)38(16)4)37-26(17)40-8-7-39(15(3)41)11-14(40)2/h9-10,14,16H,5-8,11-12H2,1-4H3,(H2,34,35)/t14-,16-/m0/s1.
What are the key properties of (5S)-5-[[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one?
(5S)-5-[[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one has a molecular weight of 624.04 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[4-[(2S)-4-acetyl-2-methylpiperazin-1-yl]-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoroquinazolin-2-yl]oxymethyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 146652056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).