2-chloro-N-[(2S)-1-[4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(methylamino)anilino]pyrimidin-4-yl]-2H-quinolin-1-yl]-3-oxopropan-2-yl]-2-fluoroacetamide

C31H37Cl2FN8O3 — CID 142342759

IUPAC2-chloro-N-[(2S)-1-[4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(methylamino)anilino]pyrimidin-4-yl]-2H-quinolin-1-yl]-3-oxopropan-2-yl]-2-fluoroacetamide
SMILESCNc1cc(Nc2ncc(Cl)c(C3=CCN(C[C@@H](C=O)NC(=O)C(F)Cl)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C31H37Cl2FN8O3/c1-35-23-14-24(27(45-5)15-26(23)41(4)13-12-40(2)3)38-31-36-16-22(32)28(39-31)21-10-11-42(25-9-7-6-8-20(21)25)17-19(18-43)37-30(44)29(33)34/h6-10,14-16,18-19,29,35H,11-13,17H2,1-5H3,(H,37,44)(H,36,38,39)/t19-,29?/m0/s1
InChIKeyVEHKSLJQTKUIJW-KCHZNAQISA-N
MW659.59 g/mol
LogP4.39
Rot. Bonds14

About 2-chloro-N-[(2S)-1-[4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(methylamino)anilino]pyrimidin-4-yl]-2H-quinolin-1-yl]-3-oxopropan-2-yl]-2-fluoroacetamide

2-chloro-N-[(2S)-1-[4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(methylamino)anilino]pyrimidin-4-yl]-2H-quinolin-1-yl]-3-oxopropan-2-yl]-2-fluoroacetamide (PubChem CID 142342759) has the molecular formula C31H37Cl2FN8O3 and a molecular weight of 659.59 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-1-[4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(methylamino)anilino]pyrimidin-4-yl]-2H-quinolin-1-yl]-3-oxopropan-2-yl]-2-fluoroacetamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-1-[4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(methylamino)anilino]pyrimidin-4-yl]-2H-quinolin-1-yl]-3-oxopropan-2-yl]-2-fluoroacetamide
PubChem CID142342759
Molecular FormulaC31H37Cl2FN8O3
Molecular Weight659.59 g/mol
Exact Mass658.23
IUPAC Name2-chloro-N-[(2S)-1-[4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(methylamino)anilino]pyrimidin-4-yl]-2H-quinolin-1-yl]-3-oxopropan-2-yl]-2-fluoroacetamide
SMILESCNc1cc(Nc2ncc(Cl)c(C3=CCN(C[C@@H](C=O)NC(=O)C(F)Cl)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C31H37Cl2FN8O3/c1-35-23-14-24(27(45-5)15-26(23)41(4)13-12-40(2)3)38-31-36-16-22(32)28(39-31)21-10-11-42(25-9-7-6-8-20(21)25)17-19(18-43)37-30(44)29(33)34/h6-10,14-16,18-19,29,35H,11-13,17H2,1-5H3,(H,37,44)(H,36,38,39)/t19-,29?/m0/s1
InChIKeyVEHKSLJQTKUIJW-KCHZNAQISA-N
XLogP4.39
TPSA114.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.59
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-1-[4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(methylamino)anilino]pyrimidin-4-yl]-2H-quinolin-1-yl]-3-oxopropan-2-yl]-2-fluoroacetamide?
The IUPAC name of 2-chloro-N-[(2S)-1-[4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(methylamino)anilino]pyrimidin-4-yl]-2H-quinolin-1-yl]-3-oxopropan-2-yl]-2-fluoroacetamide (CID 142342759) is 2-chloro-N-[(2S)-1-[4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(methylamino)anilino]pyrimidin-4-yl]-2H-quinolin-1-yl]-3-oxopropan-2-yl]-2-fluoroacetamide.
What is the SMILES notation for 2-chloro-N-[(2S)-1-[4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(methylamino)anilino]pyrimidin-4-yl]-2H-quinolin-1-yl]-3-oxopropan-2-yl]-2-fluoroacetamide?
The canonical SMILES for 2-chloro-N-[(2S)-1-[4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(methylamino)anilino]pyrimidin-4-yl]-2H-quinolin-1-yl]-3-oxopropan-2-yl]-2-fluoroacetamide is CNc1cc(Nc2ncc(Cl)c(C3=CCN(C[C@@H](C=O)NC(=O)C(F)Cl)c4ccccc43)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of 2-chloro-N-[(2S)-1-[4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(methylamino)anilino]pyrimidin-4-yl]-2H-quinolin-1-yl]-3-oxopropan-2-yl]-2-fluoroacetamide?
The InChIKey is VEHKSLJQTKUIJW-KCHZNAQISA-N. The full InChI is InChI=1S/C31H37Cl2FN8O3/c1-35-23-14-24(27(45-5)15-26(23)41(4)13-12-40(2)3)38-31-36-16-22(32)28(39-31)21-10-11-42(25-9-7-6-8-20(21)25)17-19(18-43)37-30(44)29(33)34/h6-10,14-16,18-19,29,35H,11-13,17H2,1-5H3,(H,37,44)(H,36,38,39)/t19-,29?/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-1-[4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(methylamino)anilino]pyrimidin-4-yl]-2H-quinolin-1-yl]-3-oxopropan-2-yl]-2-fluoroacetamide?
2-chloro-N-[(2S)-1-[4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(methylamino)anilino]pyrimidin-4-yl]-2H-quinolin-1-yl]-3-oxopropan-2-yl]-2-fluoroacetamide has a molecular weight of 659.59 g/mol, XLogP of 4.39, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-1-[4-[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(methylamino)anilino]pyrimidin-4-yl]-2H-quinolin-1-yl]-3-oxopropan-2-yl]-2-fluoroacetamide is sourced from PubChem (CID 142342759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).