5-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]quinazolin-2-amine

C21H21Cl2FN4O2 — CID 155758812

IUPAC5-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]quinazolin-2-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cccc3nc(N[C@@H]4CN[C@H](CF)C4)ncc23)c1Cl
InChIInChI=1S/C21H21Cl2FN4O2/c1-29-16-7-17(30-2)20(23)18(19(16)22)13-4-3-5-15-14(13)10-26-21(28-15)27-12-6-11(8-24)25-9-12/h3-5,7,10-12,25H,6,8-9H2,1-2H3,(H,26,27,28)/t11-,12-/m0/s1
InChIKeyWKNMTBCJKDROEB-RYUDHWBXSA-N
MW451.33 g/mol
LogP4.73
Rot. Bonds6

About 5-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]quinazolin-2-amine

5-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]quinazolin-2-amine (PubChem CID 155758812) has the molecular formula C21H21Cl2FN4O2 and a molecular weight of 451.33 g/mol. Its IUPAC name is 5-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]quinazolin-2-amine.

Molecular Properties

Compound Name5-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]quinazolin-2-amine
PubChem CID155758812
Molecular FormulaC21H21Cl2FN4O2
Molecular Weight451.33 g/mol
Exact Mass450.10
IUPAC Name5-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]quinazolin-2-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cccc3nc(N[C@@H]4CN[C@H](CF)C4)ncc23)c1Cl
InChIInChI=1S/C21H21Cl2FN4O2/c1-29-16-7-17(30-2)20(23)18(19(16)22)13-4-3-5-15-14(13)10-26-21(28-15)27-12-6-11(8-24)25-9-12/h3-5,7,10-12,25H,6,8-9H2,1-2H3,(H,26,27,28)/t11-,12-/m0/s1
InChIKeyWKNMTBCJKDROEB-RYUDHWBXSA-N
XLogP4.73
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]quinazolin-2-amine?
The IUPAC name of 5-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]quinazolin-2-amine (CID 155758812) is 5-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]quinazolin-2-amine.
What is the SMILES notation for 5-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]quinazolin-2-amine?
The canonical SMILES for 5-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]quinazolin-2-amine is COc1cc(OC)c(Cl)c(-c2cccc3nc(N[C@@H]4CN[C@H](CF)C4)ncc23)c1Cl.
What is the InChIKey of 5-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]quinazolin-2-amine?
The InChIKey is WKNMTBCJKDROEB-RYUDHWBXSA-N. The full InChI is InChI=1S/C21H21Cl2FN4O2/c1-29-16-7-17(30-2)20(23)18(19(16)22)13-4-3-5-15-14(13)10-26-21(28-15)27-12-6-11(8-24)25-9-12/h3-5,7,10-12,25H,6,8-9H2,1-2H3,(H,26,27,28)/t11-,12-/m0/s1.
What are the key properties of 5-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]quinazolin-2-amine?
5-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]quinazolin-2-amine has a molecular weight of 451.33 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[(3S,5S)-5-(fluoromethyl)pyrrolidin-3-yl]quinazolin-2-amine is sourced from PubChem (CID 155758812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).