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

C₂₁H₂₃Cl₃N₄O₃ — CID 138731755

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 CID: 138731755
• Molecular Formula: C₂₁H₂₃Cl₃N₄O₃
• Molecular Weight: 485.80 g/mol
• Exact Mass: 484.08
• IUPAC Name: [(2S,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]pyrrolidin-2-yl]methanol;hydrochloride
• SMILES: COc1cc(OC)c(Cl)c(-c2ccc3nc(N[C@@H]4CN[C@H](CO)C4)ncc3c2)c1Cl.Cl
• InChI: 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
• InChIKey: PSHAXDYIUOCNIO-IODNYQNNSA-N
• XLogP: 4.18
• TPSA: 88.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.80
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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).

Sources

• PubChem CID 138731755 — identifiers, structure, computed properties (public domain)

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