(3S,4R)-1-(6-fluoroquinazolin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine

C16H17FN6 — CID 167953395

IUPAC(3S,4R)-1-(6-fluoroquinazolin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine
SMILESCn1cnc([C@@H]2CN(c3ncnc4ccc(F)cc34)C[C@H]2N)c1
InChIInChI=1S/C16H17FN6/c1-22-7-15(21-9-22)12-5-23(6-13(12)18)16-11-4-10(17)2-3-14(11)19-8-20-16/h2-4,7-9,12-13H,5-6,18H2,1H3/t12-,13-/m1/s1
InChIKeyNMXZTSGQKNFNDB-CHWSQXEVSA-N
MW312.35 g/mol
LogP1.43
Rot. Bonds2

About (3S,4R)-1-(6-fluoroquinazolin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine

(3S,4R)-1-(6-fluoroquinazolin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine (PubChem CID 167953395) has the molecular formula C16H17FN6 and a molecular weight of 312.35 g/mol. Its IUPAC name is (3S,4R)-1-(6-fluoroquinazolin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-(6-fluoroquinazolin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine
PubChem CID167953395
Molecular FormulaC16H17FN6
Molecular Weight312.35 g/mol
Exact Mass312.15
IUPAC Name(3S,4R)-1-(6-fluoroquinazolin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine
SMILESCn1cnc([C@@H]2CN(c3ncnc4ccc(F)cc34)C[C@H]2N)c1
InChIInChI=1S/C16H17FN6/c1-22-7-15(21-9-22)12-5-23(6-13(12)18)16-11-4-10(17)2-3-14(11)19-8-20-16/h2-4,7-9,12-13H,5-6,18H2,1H3/t12-,13-/m1/s1
InChIKeyNMXZTSGQKNFNDB-CHWSQXEVSA-N
XLogP1.43
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(6-fluoroquinazolin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-(6-fluoroquinazolin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine (CID 167953395) is (3S,4R)-1-(6-fluoroquinazolin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-(6-fluoroquinazolin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-(6-fluoroquinazolin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine is Cn1cnc([C@@H]2CN(c3ncnc4ccc(F)cc34)C[C@H]2N)c1.
What is the InChIKey of (3S,4R)-1-(6-fluoroquinazolin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine?
The InChIKey is NMXZTSGQKNFNDB-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H17FN6/c1-22-7-15(21-9-22)12-5-23(6-13(12)18)16-11-4-10(17)2-3-14(11)19-8-20-16/h2-4,7-9,12-13H,5-6,18H2,1H3/t12-,13-/m1/s1.
What are the key properties of (3S,4R)-1-(6-fluoroquinazolin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine?
(3S,4R)-1-(6-fluoroquinazolin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine has a molecular weight of 312.35 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(6-fluoroquinazolin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine is sourced from PubChem (CID 167953395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).