[(1S,2S,4R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(dimethylcarbamoyl)cyclopentyl]carbamic acid

C25H27Cl2N5O5 — CID 118036610

IUPAC[(1S,2S,4R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(dimethylcarbamoyl)cyclopentyl]carbamic acid
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3nc(N[C@H]4C[C@@H](C(=O)N(C)C)C[C@@H]4NC(=O)O)ncc3c2)c1Cl
InChIInChI=1S/C25H27Cl2N5O5/c1-32(2)23(33)13-8-16(17(9-13)31-25(34)35)30-24-28-11-14-7-12(5-6-15(14)29-24)20-21(26)18(36-3)10-19(37-4)22(20)27/h5-7,10-11,13,16-17,31H,8-9H2,1-4H3,(H,34,35)(H,28,29,30)/t13-,16+,17+/m1/s1
InChIKeyXERDEUVAACGJLP-COXVUDFISA-N
MW548.43 g/mol
LogP4.54
Rot. Bonds7

About [(1S,2S,4R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(dimethylcarbamoyl)cyclopentyl]carbamic acid

[(1S,2S,4R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(dimethylcarbamoyl)cyclopentyl]carbamic acid (PubChem CID 118036610) has the molecular formula C25H27Cl2N5O5 and a molecular weight of 548.43 g/mol. Its IUPAC name is [(1S,2S,4R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(dimethylcarbamoyl)cyclopentyl]carbamic acid.

Molecular Properties

Compound Name[(1S,2S,4R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(dimethylcarbamoyl)cyclopentyl]carbamic acid
PubChem CID118036610
Molecular FormulaC25H27Cl2N5O5
Molecular Weight548.43 g/mol
Exact Mass547.14
IUPAC Name[(1S,2S,4R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(dimethylcarbamoyl)cyclopentyl]carbamic acid
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3nc(N[C@H]4C[C@@H](C(=O)N(C)C)C[C@@H]4NC(=O)O)ncc3c2)c1Cl
InChIInChI=1S/C25H27Cl2N5O5/c1-32(2)23(33)13-8-16(17(9-13)31-25(34)35)30-24-28-11-14-7-12(5-6-15(14)29-24)20-21(26)18(36-3)10-19(37-4)22(20)27/h5-7,10-11,13,16-17,31H,8-9H2,1-4H3,(H,34,35)(H,28,29,30)/t13-,16+,17+/m1/s1
InChIKeyXERDEUVAACGJLP-COXVUDFISA-N
XLogP4.54
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.43
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(1S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethyl-4-(prop-2-enoylamino)cyclopentane-1-carboxamide
CID 118043402
(1R)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide
CID 118041472
(1S,3R,4S)-3-[[6-(2,6-dichloro-3-ethyl-5-methoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethyl-4-(prop-2-enoylamino)cyclopentane-1-carboxamide
CID 163447691
(1S,3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethoxy-4-(prop-2-enoylamino)cyclopentane-1-carboxamide
CID 142732433
cis-(3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 118036129
[(3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]carbamic acid
CID 118036249
[(1S,2R,3S,5S)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-3-bicyclo[3.1.0]hexanyl]carbamic acid
CID 118036245
methyl (1S)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclopentane-1-carboxylate
CID 118048977
N-[(1S,2R,5R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-5-[1-(dimethylamino)ethenyl]cyclohexyl]prop-2-enamide
CID 118041526
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-hydroxycyclopentyl]prop-2-enamide
CID 123460950
cis-methyl (3R,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylate
CID 131736920
(1S,2R,4R)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-4-methylcyclopentane-1,2-diamine
CID 166829234

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(dimethylcarbamoyl)cyclopentyl]carbamic acid?
The IUPAC name of [(1S,2S,4R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(dimethylcarbamoyl)cyclopentyl]carbamic acid (CID 118036610) is [(1S,2S,4R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(dimethylcarbamoyl)cyclopentyl]carbamic acid.
What is the SMILES notation for [(1S,2S,4R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(dimethylcarbamoyl)cyclopentyl]carbamic acid?
The canonical SMILES for [(1S,2S,4R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(dimethylcarbamoyl)cyclopentyl]carbamic acid is COc1cc(OC)c(Cl)c(-c2ccc3nc(N[C@H]4C[C@@H](C(=O)N(C)C)C[C@@H]4NC(=O)O)ncc3c2)c1Cl.
What is the InChIKey of [(1S,2S,4R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(dimethylcarbamoyl)cyclopentyl]carbamic acid?
The InChIKey is XERDEUVAACGJLP-COXVUDFISA-N. The full InChI is InChI=1S/C25H27Cl2N5O5/c1-32(2)23(33)13-8-16(17(9-13)31-25(34)35)30-24-28-11-14-7-12(5-6-15(14)29-24)20-21(26)18(36-3)10-19(37-4)22(20)27/h5-7,10-11,13,16-17,31H,8-9H2,1-4H3,(H,34,35)(H,28,29,30)/t13-,16+,17+/m1/s1.
What are the key properties of [(1S,2S,4R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(dimethylcarbamoyl)cyclopentyl]carbamic acid?
[(1S,2S,4R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(dimethylcarbamoyl)cyclopentyl]carbamic acid has a molecular weight of 548.43 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(dimethylcarbamoyl)cyclopentyl]carbamic acid is sourced from PubChem (CID 118036610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).