N-cyclopropyl-4-methyl-3-[2-[[(1R,2R)-2-(propan-2-ylamino)cyclohexyl]amino]quinazolin-6-yl]benzamide;methyl N-[2-[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]ethyl]carbamate

C51H60N10O4 — CID 69467328

IUPACN-cyclopropyl-4-methyl-3-[2-[[(1R,2R)-2-(propan-2-ylamino)cyclohexyl]amino]quinazolin-6-yl]benzamide;methyl N-[2-[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]ethyl]carbamate
SMILESCOC(=O)NCCNc1ncc2cc(-c3cc(C(=O)NC4CC4)ccc3C)ccc2n1.Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2nc(N[C@@H]3CCCC[C@H]3NC(C)C)ncc2c1
InChIInChI=1S/C28H35N5O.C23H25N5O3/c1-17(2)30-25-6-4-5-7-26(25)33-28-29-16-21-14-19(10-13-24(21)32-28)23-15-20(9-8-18(23)3)27(34)31-22-11-12-22;1-14-3-4-16(21(29)27-18-6-7-18)12-19(14)15-5-8-20-17(11-15)13-26-22(28-20)24-9-10-25-23(30)31-2/h8-10,13-17,22,25-26,30H,4-7,11-12H2,1-3H3,(H,31,34)(H,29,32,33);3-5,8,11-13,18H,6-7,9-10H2,1-2H3,(H,25,30)(H,27,29)(H,24,26,28)/t25-,26-;/m1./s1
InChIKeyHMKKQTPRXNUAKO-JUJAXGASSA-N
MW877.11 g/mol
LogP8.48
Rot. Bonds14

About N-cyclopropyl-4-methyl-3-[2-[[(1R,2R)-2-(propan-2-ylamino)cyclohexyl]amino]quinazolin-6-yl]benzamide;methyl N-[2-[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]ethyl]carbamate

N-cyclopropyl-4-methyl-3-[2-[[(1R,2R)-2-(propan-2-ylamino)cyclohexyl]amino]quinazolin-6-yl]benzamide;methyl N-[2-[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]ethyl]carbamate (PubChem CID 69467328) has the molecular formula C51H60N10O4 and a molecular weight of 877.11 g/mol. Its IUPAC name is N-cyclopropyl-4-methyl-3-[2-[[(1R,2R)-2-(propan-2-ylamino)cyclohexyl]amino]quinazolin-6-yl]benzamide;methyl N-[2-[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]ethyl]carbamate.

Molecular Properties

Compound NameN-cyclopropyl-4-methyl-3-[2-[[(1R,2R)-2-(propan-2-ylamino)cyclohexyl]amino]quinazolin-6-yl]benzamide;methyl N-[2-[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]ethyl]carbamate
PubChem CID69467328
Molecular FormulaC51H60N10O4
Molecular Weight877.11 g/mol
Exact Mass876.48
IUPAC NameN-cyclopropyl-4-methyl-3-[2-[[(1R,2R)-2-(propan-2-ylamino)cyclohexyl]amino]quinazolin-6-yl]benzamide;methyl N-[2-[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]ethyl]carbamate
SMILESCOC(=O)NCCNc1ncc2cc(-c3cc(C(=O)NC4CC4)ccc3C)ccc2n1.Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2nc(N[C@@H]3CCCC[C@H]3NC(C)C)ncc2c1
InChIInChI=1S/C28H35N5O.C23H25N5O3/c1-17(2)30-25-6-4-5-7-26(25)33-28-29-16-21-14-19(10-13-24(21)32-28)23-15-20(9-8-18(23)3)27(34)31-22-11-12-22;1-14-3-4-16(21(29)27-18-6-7-18)12-19(14)15-5-8-20-17(11-15)13-26-22(28-20)24-9-10-25-23(30)31-2/h8-10,13-17,22,25-26,30H,4-7,11-12H2,1-3H3,(H,31,34)(H,29,32,33);3-5,8,11-13,18H,6-7,9-10H2,1-2H3,(H,25,30)(H,27,29)(H,24,26,28)/t25-,26-;/m1./s1
InChIKeyHMKKQTPRXNUAKO-JUJAXGASSA-N
XLogP8.48
TPSA184.18 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500877.11
LogP ≤ 58.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-cyclopropyl-4-methyl-3-[2-[[(1R,2R)-2-(propan-2-ylamino)cyclohexyl]amino]quinazolin-6-yl]benzamide;methyl N-[2-[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methyl-3-[2-[[(1R,2R)-2-(propan-2-ylamino)cyclohexyl]amino]quinazolin-6-yl]benzamide;methyl N-[2-[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]ethyl]carbamate?
The IUPAC name of N-cyclopropyl-4-methyl-3-[2-[[(1R,2R)-2-(propan-2-ylamino)cyclohexyl]amino]quinazolin-6-yl]benzamide;methyl N-[2-[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]ethyl]carbamate (CID 69467328) is N-cyclopropyl-4-methyl-3-[2-[[(1R,2R)-2-(propan-2-ylamino)cyclohexyl]amino]quinazolin-6-yl]benzamide;methyl N-[2-[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]ethyl]carbamate.
What is the SMILES notation for N-cyclopropyl-4-methyl-3-[2-[[(1R,2R)-2-(propan-2-ylamino)cyclohexyl]amino]quinazolin-6-yl]benzamide;methyl N-[2-[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]ethyl]carbamate?
The canonical SMILES for N-cyclopropyl-4-methyl-3-[2-[[(1R,2R)-2-(propan-2-ylamino)cyclohexyl]amino]quinazolin-6-yl]benzamide;methyl N-[2-[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]ethyl]carbamate is COC(=O)NCCNc1ncc2cc(-c3cc(C(=O)NC4CC4)ccc3C)ccc2n1.Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2nc(N[C@@H]3CCCC[C@H]3NC(C)C)ncc2c1.
What is the InChIKey of N-cyclopropyl-4-methyl-3-[2-[[(1R,2R)-2-(propan-2-ylamino)cyclohexyl]amino]quinazolin-6-yl]benzamide;methyl N-[2-[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]ethyl]carbamate?
The InChIKey is HMKKQTPRXNUAKO-JUJAXGASSA-N. The full InChI is InChI=1S/C28H35N5O.C23H25N5O3/c1-17(2)30-25-6-4-5-7-26(25)33-28-29-16-21-14-19(10-13-24(21)32-28)23-15-20(9-8-18(23)3)27(34)31-22-11-12-22;1-14-3-4-16(21(29)27-18-6-7-18)12-19(14)15-5-8-20-17(11-15)13-26-22(28-20)24-9-10-25-23(30)31-2/h8-10,13-17,22,25-26,30H,4-7,11-12H2,1-3H3,(H,31,34)(H,29,32,33);3-5,8,11-13,18H,6-7,9-10H2,1-2H3,(H,25,30)(H,27,29)(H,24,26,28)/t25-,26-;/m1./s1.
What are the key properties of N-cyclopropyl-4-methyl-3-[2-[[(1R,2R)-2-(propan-2-ylamino)cyclohexyl]amino]quinazolin-6-yl]benzamide;methyl N-[2-[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]ethyl]carbamate?
N-cyclopropyl-4-methyl-3-[2-[[(1R,2R)-2-(propan-2-ylamino)cyclohexyl]amino]quinazolin-6-yl]benzamide;methyl N-[2-[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]ethyl]carbamate has a molecular weight of 877.11 g/mol, XLogP of 8.48, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-methyl-3-[2-[[(1R,2R)-2-(propan-2-ylamino)cyclohexyl]amino]quinazolin-6-yl]benzamide;methyl N-[2-[[6-[5-(cyclopropylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]ethyl]carbamate is sourced from PubChem (CID 69467328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).