[(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-2-yl]methanol;hydrochloride

C21H23Cl3N4O3 — CID 138731755

IUPAC[(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3nc(N[C@@H]4CN[C@H](CO)C4)ncc3c2)c1Cl.Cl
InChIInChI=1S/C21H22Cl2N4O3.ClH/c1-29-16-7-17(30-2)20(23)18(19(16)22)11-3-4-15-12(5-11)8-25-21(27-15)26-13-6-14(10-28)24-9-13;/h3-5,7-8,13-14,24,28H,6,9-10H2,1-2H3,(H,25,26,27);1H/t13-,14-;/m0./s1
InChIKeyPSHAXDYIUOCNIO-IODNYQNNSA-N
MW485.80 g/mol
LogP4.18
Rot. Bonds6

About [(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-2-yl]methanol;hydrochloride

[(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-2-yl]methanol;hydrochloride (PubChem CID 138731755) has the molecular formula C21H23Cl3N4O3 and a molecular weight of 485.80 g/mol. Its IUPAC name is [(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-2-yl]methanol;hydrochloride.

Molecular Properties

Compound Name[(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-2-yl]methanol;hydrochloride
PubChem CID138731755
Molecular FormulaC21H23Cl3N4O3
Molecular Weight485.80 g/mol
Exact Mass484.08
IUPAC Name[(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-2-yl]methanol;hydrochloride
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3nc(N[C@@H]4CN[C@H](CO)C4)ncc3c2)c1Cl.Cl
InChIInChI=1S/C21H22Cl2N4O3.ClH/c1-29-16-7-17(30-2)20(23)18(19(16)22)11-3-4-15-12(5-11)8-25-21(27-15)26-13-6-14(10-28)24-9-13;/h3-5,7-8,13-14,24,28H,6,9-10H2,1-2H3,(H,25,26,27);1H/t13-,14-;/m0./s1
InChIKeyPSHAXDYIUOCNIO-IODNYQNNSA-N
XLogP4.18
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.80
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-2-yl]methanol;hydrochloride?
The IUPAC name of [(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-2-yl]methanol;hydrochloride (CID 138731755) is [(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-2-yl]methanol;hydrochloride.
What is the SMILES notation for [(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-2-yl]methanol;hydrochloride?
The canonical SMILES for [(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-2-yl]methanol;hydrochloride is COc1cc(OC)c(Cl)c(-c2ccc3nc(N[C@@H]4CN[C@H](CO)C4)ncc3c2)c1Cl.Cl.
What is the InChIKey of [(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-2-yl]methanol;hydrochloride?
The InChIKey is PSHAXDYIUOCNIO-IODNYQNNSA-N. The full InChI is InChI=1S/C21H22Cl2N4O3.ClH/c1-29-16-7-17(30-2)20(23)18(19(16)22)11-3-4-15-12(5-11)8-25-21(27-15)26-13-6-14(10-28)24-9-13;/h3-5,7-8,13-14,24,28H,6,9-10H2,1-2H3,(H,25,26,27);1H/t13-,14-;/m0./s1.
What are the key properties of [(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-2-yl]methanol;hydrochloride?
[(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-2-yl]methanol;hydrochloride has a molecular weight of 485.80 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-2-yl]methanol;hydrochloride is sourced from PubChem (CID 138731755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).