(1R)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide

C24H27Cl2N5O3 — CID 118041472

IUPAC(1R)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3nc(NC4C[C@H](C(=O)N(C)C)CC4N)ncc3c2)c1Cl
InChIInChI=1S/C24H27Cl2N5O3/c1-31(2)23(32)13-8-15(27)17(9-13)30-24-28-11-14-7-12(5-6-16(14)29-24)20-21(25)18(33-3)10-19(34-4)22(20)26/h5-7,10-11,13,15,17H,8-9,27H2,1-4H3,(H,28,29,30)/t13-,15?,17?/m1/s1
InChIKeyIUGHLJBKXGBJAH-BZOOQXSSSA-N
MW504.42 g/mol
LogP4.23
Rot. Bonds6

About (1R)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide

(1R)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide (PubChem CID 118041472) has the molecular formula C24H27Cl2N5O3 and a molecular weight of 504.42 g/mol. Its IUPAC name is (1R)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide
PubChem CID118041472
Molecular FormulaC24H27Cl2N5O3
Molecular Weight504.42 g/mol
Exact Mass503.15
IUPAC Name(1R)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3nc(NC4C[C@H](C(=O)N(C)C)CC4N)ncc3c2)c1Cl
InChIInChI=1S/C24H27Cl2N5O3/c1-31(2)23(32)13-8-15(27)17(9-13)30-24-28-11-14-7-12(5-6-16(14)29-24)20-21(25)18(33-3)10-19(34-4)22(20)26/h5-7,10-11,13,15,17H,8-9,27H2,1-4H3,(H,28,29,30)/t13-,15?,17?/m1/s1
InChIKeyIUGHLJBKXGBJAH-BZOOQXSSSA-N
XLogP4.23
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.42
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide?
The IUPAC name of (1R)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide (CID 118041472) is (1R)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide.
What is the SMILES notation for (1R)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide?
The canonical SMILES for (1R)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide is COc1cc(OC)c(Cl)c(-c2ccc3nc(NC4C[C@H](C(=O)N(C)C)CC4N)ncc3c2)c1Cl.
What is the InChIKey of (1R)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide?
The InChIKey is IUGHLJBKXGBJAH-BZOOQXSSSA-N. The full InChI is InChI=1S/C24H27Cl2N5O3/c1-31(2)23(32)13-8-15(27)17(9-13)30-24-28-11-14-7-12(5-6-16(14)29-24)20-21(25)18(33-3)10-19(34-4)22(20)26/h5-7,10-11,13,15,17H,8-9,27H2,1-4H3,(H,28,29,30)/t13-,15?,17?/m1/s1.
What are the key properties of (1R)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide?
(1R)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide has a molecular weight of 504.42 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 118041472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).