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

C30H33ClF2N6O5 — CID 25126752

IUPAC(2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-morpholin-4-ylethyl)-1-prop-2-enoylpiperidine-2-carboxamide
SMILESC=CC(=O)N1CC[C@H](Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OC)C[C@H]1C(=O)NCCN1CCOCC1
InChIInChI=1S/C30H33ClF2N6O5/c1-3-26(40)39-8-6-18(14-23(39)30(41)34-7-9-38-10-12-43-13-11-38)44-25-15-19-22(16-24(25)42-2)35-17-36-29(19)37-21-5-4-20(32)27(31)28(21)33/h3-5,15-18,23H,1,6-14H2,2H3,(H,34,41)(H,35,36,37)/t18-,23-/m0/s1
InChIKeyNQFPXDIEKDYLIU-MBSDFSHPSA-N
MW631.08 g/mol
LogP3.69
Rot. Bonds10

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

(2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-morpholin-4-ylethyl)-1-prop-2-enoylpiperidine-2-carboxamide (PubChem CID 25126752) has the molecular formula C30H33ClF2N6O5 and a molecular weight of 631.08 g/mol. Its IUPAC name is (2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-1-prop-2-enoylpiperidine-2-carboxamide
PubChem CID25126752
Molecular FormulaC30H33ClF2N6O5
Molecular Weight631.08 g/mol
Exact Mass630.22
IUPAC Name(2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-morpholin-4-ylethyl)-1-prop-2-enoylpiperidine-2-carboxamide
SMILESC=CC(=O)N1CC[C@H](Oc2cc3c(Nc4ccc(F)c(Cl)c4F)ncnc3cc2OC)C[C@H]1C(=O)NCCN1CCOCC1
InChIInChI=1S/C30H33ClF2N6O5/c1-3-26(40)39-8-6-18(14-23(39)30(41)34-7-9-38-10-12-43-13-11-38)44-25-15-19-22(16-24(25)42-2)35-17-36-29(19)37-21-5-4-20(32)27(31)28(21)33/h3-5,15-18,23H,1,6-14H2,2H3,(H,34,41)(H,35,36,37)/t18-,23-/m0/s1
InChIKeyNQFPXDIEKDYLIU-MBSDFSHPSA-N
XLogP3.69
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.08
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-1-prop-2-enoylpiperidine-2-carboxamide (CID 25126752) is (2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-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)NCCN1CCOCC1.
What is the InChIKey of (2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-morpholin-4-ylethyl)-1-prop-2-enoylpiperidine-2-carboxamide?
The InChIKey is NQFPXDIEKDYLIU-MBSDFSHPSA-N. The full InChI is InChI=1S/C30H33ClF2N6O5/c1-3-26(40)39-8-6-18(14-23(39)30(41)34-7-9-38-10-12-43-13-11-38)44-25-15-19-22(16-24(25)42-2)35-17-36-29(19)37-21-5-4-20(32)27(31)28(21)33/h3-5,15-18,23H,1,6-14H2,2H3,(H,34,41)(H,35,36,37)/t18-,23-/m0/s1.
What are the key properties of (2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-morpholin-4-ylethyl)-1-prop-2-enoylpiperidine-2-carboxamide?
(2S,4S)-4-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(2-morpholin-4-ylethyl)-1-prop-2-enoylpiperidine-2-carboxamide has a molecular weight of 631.08 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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-morpholin-4-ylethyl)-1-prop-2-enoylpiperidine-2-carboxamide is sourced from PubChem (CID 25126752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).