(1S,2R,4R)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-4-methylcyclopentane-1,2-diamine

C22H24Cl2N4O2 — CID 166829234

IUPAC(1S,2R,4R)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-4-methylcyclopentane-1,2-diamine
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3nc(N[C@@H]4C[C@H](C)C[C@@H]4N)ncc3c2)c1Cl
InChIInChI=1S/C22H24Cl2N4O2/c1-11-6-14(25)16(7-11)28-22-26-10-13-8-12(4-5-15(13)27-22)19-20(23)17(29-2)9-18(30-3)21(19)24/h4-5,8-11,14,16H,6-7,25H2,1-3H3,(H,26,27,28)/t11-,14+,16-/m1/s1
InChIKeyFITXTLREIROGKM-DIOULYMOSA-N
MW447.37 g/mol
LogP5.16
Rot. Bonds5

About (1S,2R,4R)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-4-methylcyclopentane-1,2-diamine

(1S,2R,4R)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-4-methylcyclopentane-1,2-diamine (PubChem CID 166829234) has the molecular formula C22H24Cl2N4O2 and a molecular weight of 447.37 g/mol. Its IUPAC name is (1S,2R,4R)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-4-methylcyclopentane-1,2-diamine.

Molecular Properties

Compound Name(1S,2R,4R)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-4-methylcyclopentane-1,2-diamine
PubChem CID166829234
Molecular FormulaC22H24Cl2N4O2
Molecular Weight447.37 g/mol
Exact Mass446.13
IUPAC Name(1S,2R,4R)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-4-methylcyclopentane-1,2-diamine
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3nc(N[C@@H]4C[C@H](C)C[C@@H]4N)ncc3c2)c1Cl
InChIInChI=1S/C22H24Cl2N4O2/c1-11-6-14(25)16(7-11)28-22-26-10-13-8-12(4-5-15(13)27-22)19-20(23)17(29-2)9-18(30-3)21(19)24/h4-5,8-11,14,16H,6-7,25H2,1-3H3,(H,26,27,28)/t11-,14+,16-/m1/s1
InChIKeyFITXTLREIROGKM-DIOULYMOSA-N
XLogP5.16
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.37
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (1S)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclopentane-1-carboxylate
CID 118048977
(1R)-3-amino-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-N,N-dimethylcyclopentane-1-carboxamide
CID 118041472
[(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-2-yl]methanol;hydrochloride
CID 138731755
3-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-4-N-prop-2-enyloxolane-3,4-diamine
CID 123535657
N-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-hydroxycyclopentyl]prop-2-enamide
CID 123460950
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S)-pyrrolidin-3-yl]quinazolin-2-amine
CID 134321604
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
2-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]oxolan-3-yl]prop-2-enamide
CID 175692558
[(1S,2S,4R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]-4-(dimethylcarbamoyl)cyclopentyl]carbamic acid
CID 118036610
1-[(1R)-2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]cyclohexyl]but-3-en-2-one;(1S)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]cyclohexane-1,2-diamine;prop-2-enoyl chloride
CID 158763015
[(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-4-methylcyclopentane-1,2-diamine?
The IUPAC name of (1S,2R,4R)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-4-methylcyclopentane-1,2-diamine (CID 166829234) is (1S,2R,4R)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-4-methylcyclopentane-1,2-diamine.
What is the SMILES notation for (1S,2R,4R)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-4-methylcyclopentane-1,2-diamine?
The canonical SMILES for (1S,2R,4R)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-4-methylcyclopentane-1,2-diamine is COc1cc(OC)c(Cl)c(-c2ccc3nc(N[C@@H]4C[C@H](C)C[C@@H]4N)ncc3c2)c1Cl.
What is the InChIKey of (1S,2R,4R)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-4-methylcyclopentane-1,2-diamine?
The InChIKey is FITXTLREIROGKM-DIOULYMOSA-N. The full InChI is InChI=1S/C22H24Cl2N4O2/c1-11-6-14(25)16(7-11)28-22-26-10-13-8-12(4-5-15(13)27-22)19-20(23)17(29-2)9-18(30-3)21(19)24/h4-5,8-11,14,16H,6-7,25H2,1-3H3,(H,26,27,28)/t11-,14+,16-/m1/s1.
What are the key properties of (1S,2R,4R)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-4-methylcyclopentane-1,2-diamine?
(1S,2R,4R)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-4-methylcyclopentane-1,2-diamine has a molecular weight of 447.37 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-2-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]-4-methylcyclopentane-1,2-diamine is sourced from PubChem (CID 166829234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).