(2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(dimethylamino)ethyl]-1-prop-2-enoylpiperidine-2-carboxamide

C28H31ClF2N6O4 — CID 59404867

IUPAC(2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(dimethylamino)ethyl]-1-prop-2-enoylpiperidine-2-carboxamide
SMILESC=CC(=O)N1CC[C@H](Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OC)C[C@H]1C(=O)NCCN(C)C
InChIInChI=1S/C28H31ClF2N6O4/c1-5-24(38)37-10-8-16(12-21(37)28(39)32-9-11-36(2)3)41-23-13-17-20(14-22(23)40-4)33-15-34-27(17)35-19-7-6-18(30)25(29)26(19)31/h5-7,13-16,21H,1,8-12H2,2-4H3,(H,32,39)(H,33,34,35)/t16-,21-/m0/s1
InChIKeyVWLYPACNXYWMHC-KKSFZXQISA-N
MW589.04 g/mol
LogP3.92
Rot. Bonds10

About (2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(dimethylamino)ethyl]-1-prop-2-enoylpiperidine-2-carboxamide

(2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(dimethylamino)ethyl]-1-prop-2-enoylpiperidine-2-carboxamide (PubChem CID 59404867) has the molecular formula C28H31ClF2N6O4 and a molecular weight of 589.04 g/mol. Its IUPAC name is (2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(dimethylamino)ethyl]-1-prop-2-enoylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(dimethylamino)ethyl]-1-prop-2-enoylpiperidine-2-carboxamide
PubChem CID59404867
Molecular FormulaC28H31ClF2N6O4
Molecular Weight589.04 g/mol
Exact Mass588.21
IUPAC Name(2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(dimethylamino)ethyl]-1-prop-2-enoylpiperidine-2-carboxamide
SMILESC=CC(=O)N1CC[C@H](Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OC)C[C@H]1C(=O)NCCN(C)C
InChIInChI=1S/C28H31ClF2N6O4/c1-5-24(38)37-10-8-16(12-21(37)28(39)32-9-11-36(2)3)41-23-13-17-20(14-22(23)40-4)33-15-34-27(17)35-19-7-6-18(30)25(29)26(19)31/h5-7,13-16,21H,1,8-12H2,2-4H3,(H,32,39)(H,33,34,35)/t16-,21-/m0/s1
InChIKeyVWLYPACNXYWMHC-KKSFZXQISA-N
XLogP3.92
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.04
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(dimethylamino)ethyl]-1-prop-2-enoylpiperidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(dimethylamino)ethyl]-1-prop-2-enoylpiperidine-2-carboxamide (CID 59404867) is (2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(dimethylamino)ethyl]-1-prop-2-enoylpiperidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(dimethylamino)ethyl]-1-prop-2-enoylpiperidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(dimethylamino)ethyl]-1-prop-2-enoylpiperidine-2-carboxamide is C=CC(=O)N1CC[C@H](Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OC)C[C@H]1C(=O)NCCN(C)C.
What is the InChIKey of (2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(dimethylamino)ethyl]-1-prop-2-enoylpiperidine-2-carboxamide?
The InChIKey is VWLYPACNXYWMHC-KKSFZXQISA-N. The full InChI is InChI=1S/C28H31ClF2N6O4/c1-5-24(38)37-10-8-16(12-21(37)28(39)32-9-11-36(2)3)41-23-13-17-20(14-22(23)40-4)33-15-34-27(17)35-19-7-6-18(30)25(29)26(19)31/h5-7,13-16,21H,1,8-12H2,2-4H3,(H,32,39)(H,33,34,35)/t16-,21-/m0/s1.
What are the key properties of (2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(dimethylamino)ethyl]-1-prop-2-enoylpiperidine-2-carboxamide?
(2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(dimethylamino)ethyl]-1-prop-2-enoylpiperidine-2-carboxamide has a molecular weight of 589.04 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(dimethylamino)ethyl]-1-prop-2-enoylpiperidine-2-carboxamide is sourced from PubChem (CID 59404867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).