3-(4-chloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]-3-methylanilino)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]propan-1-one

C47H45Cl3F2N8O6 — CID 90125735

IUPAC3-(4-chloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]-3-methylanilino)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]propan-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(N(CCC(=O)N4CCC(Oc5cc6c(Nc7ccc(Cl)c(Cl)c7F)ncnc6cc5OC)CC4)c4ccc(Cl)c(C)c4F)ncnc3cc2OC)CC1
InChIInChI=1S/C47H45Cl3F2N8O6/c1-5-41(61)58-15-10-27(11-16-58)66-40-21-30-35(23-38(40)64-4)54-25-56-47(30)60(36-9-7-31(48)26(2)44(36)51)19-14-42(62)59-17-12-28(13-18-59)65-39-20-29-34(22-37(39)63-3)53-24-55-46(29)57-33-8-6-32(49)43(50)45(33)52/h5-9,20-25,27-28H,1,10-19H2,2-4H3,(H,53,55,57)
InChIKeySMBJORNHZNOXND-UHFFFAOYSA-N
MW962.28 g/mol
LogP10.03
Rot. Bonds14

About 3-(4-chloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]-3-methylanilino)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]propan-1-one

3-(4-chloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]-3-methylanilino)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]propan-1-one (PubChem CID 90125735) has the molecular formula C47H45Cl3F2N8O6 and a molecular weight of 962.28 g/mol. Its IUPAC name is 3-(4-chloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]-3-methylanilino)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]-3-methylanilino)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]propan-1-one
PubChem CID90125735
Molecular FormulaC47H45Cl3F2N8O6
Molecular Weight962.28 g/mol
Exact Mass960.25
IUPAC Name3-(4-chloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]-3-methylanilino)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]propan-1-one
SMILESC=CC(=O)N1CCC(Oc2cc3c(N(CCC(=O)N4CCC(Oc5cc6c(Nc7ccc(Cl)c(Cl)c7F)ncnc6cc5OC)CC4)c4ccc(Cl)c(C)c4F)ncnc3cc2OC)CC1
InChIInChI=1S/C47H45Cl3F2N8O6/c1-5-41(61)58-15-10-27(11-16-58)66-40-21-30-35(23-38(40)64-4)54-25-56-47(30)60(36-9-7-31(48)26(2)44(36)51)19-14-42(62)59-17-12-28(13-18-59)65-39-20-29-34(22-37(39)63-3)53-24-55-46(29)57-33-8-6-32(49)43(50)45(33)52/h5-9,20-25,27-28H,1,10-19H2,2-4H3,(H,53,55,57)
InChIKeySMBJORNHZNOXND-UHFFFAOYSA-N
XLogP10.03
TPSA144.37 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500962.28
LogP ≤ 510.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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 3-(4-chloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]-3-methylanilino)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]-3-methylanilino)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]propan-1-one (CID 90125735) is 3-(4-chloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]-3-methylanilino)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]-3-methylanilino)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]-3-methylanilino)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]propan-1-one is C=CC(=O)N1CCC(Oc2cc3c(N(CCC(=O)N4CCC(Oc5cc6c(Nc7ccc(Cl)c(Cl)c7F)ncnc6cc5OC)CC4)c4ccc(Cl)c(C)c4F)ncnc3cc2OC)CC1.
What is the InChIKey of 3-(4-chloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]-3-methylanilino)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]propan-1-one?
The InChIKey is SMBJORNHZNOXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45Cl3F2N8O6/c1-5-41(61)58-15-10-27(11-16-58)66-40-21-30-35(23-38(40)64-4)54-25-56-47(30)60(36-9-7-31(48)26(2)44(36)51)19-14-42(62)59-17-12-28(13-18-59)65-39-20-29-34(22-37(39)63-3)53-24-55-46(29)57-33-8-6-32(49)43(50)45(33)52/h5-9,20-25,27-28H,1,10-19H2,2-4H3,(H,53,55,57).
What are the key properties of 3-(4-chloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]-3-methylanilino)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]propan-1-one?
3-(4-chloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]-3-methylanilino)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]propan-1-one has a molecular weight of 962.28 g/mol, XLogP of 10.03, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluoro-N-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)oxyquinazolin-4-yl]-3-methylanilino)-1-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]propan-1-one is sourced from PubChem (CID 90125735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).