(3S,4R)-4-(1-methylimidazol-4-yl)-1-quinazolin-4-ylpyrrolidin-3-amine

C16H18N6 — CID 167942235

IUPAC(3S,4R)-4-(1-methylimidazol-4-yl)-1-quinazolin-4-ylpyrrolidin-3-amine
SMILESCn1cnc([C@@H]2CN(c3ncnc4ccccc34)C[C@H]2N)c1
InChIInChI=1S/C16H18N6/c1-21-8-15(20-10-21)12-6-22(7-13(12)17)16-11-4-2-3-5-14(11)18-9-19-16/h2-5,8-10,12-13H,6-7,17H2,1H3/t12-,13-/m1/s1
InChIKeyZXJYGZHFGRVLMM-CHWSQXEVSA-N
MW294.36 g/mol
LogP1.29
Rot. Bonds2

About (3S,4R)-4-(1-methylimidazol-4-yl)-1-quinazolin-4-ylpyrrolidin-3-amine

(3S,4R)-4-(1-methylimidazol-4-yl)-1-quinazolin-4-ylpyrrolidin-3-amine (PubChem CID 167942235) has the molecular formula C16H18N6 and a molecular weight of 294.36 g/mol. Its IUPAC name is (3S,4R)-4-(1-methylimidazol-4-yl)-1-quinazolin-4-ylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-(1-methylimidazol-4-yl)-1-quinazolin-4-ylpyrrolidin-3-amine
PubChem CID167942235
Molecular FormulaC16H18N6
Molecular Weight294.36 g/mol
Exact Mass294.16
IUPAC Name(3S,4R)-4-(1-methylimidazol-4-yl)-1-quinazolin-4-ylpyrrolidin-3-amine
SMILESCn1cnc([C@@H]2CN(c3ncnc4ccccc34)C[C@H]2N)c1
InChIInChI=1S/C16H18N6/c1-21-8-15(20-10-21)12-6-22(7-13(12)17)16-11-4-2-3-5-14(11)18-9-19-16/h2-5,8-10,12-13H,6-7,17H2,1H3/t12-,13-/m1/s1
InChIKeyZXJYGZHFGRVLMM-CHWSQXEVSA-N
XLogP1.29
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-1-(6-fluoroquinazolin-4-yl)-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine
CID 167953395
(3S,4R)-4-(1-methylimidazol-4-yl)-1-(6-methyl-2-pyridinyl)pyrrolidin-3-amine
CID 167765004
(3aR,7aS)-2-quinazolin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 61142833
4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]quinazoline
CID 95155089
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)quinazoline
CID 49227812
1-methyl-4-quinazolin-4-ylpiperazine-2-carboxylic acid
CID 178170042
4-(azepan-1-yl)quinazoline
CID 5207391
4-[3-(4-propan-2-ylpiperazin-1-yl)azetidin-1-yl]quinazoline
CID 126892410
4-[4-(9-methylpurin-6-yl)piperazin-1-yl]quinazoline
CID 154853696
4-(3-chloro-4-methylpiperidin-1-yl)quinazoline
CID 102960852
1-(1-quinazolin-4-ylpiperidin-3-yl)ethanol
CID 133397903
2-methyl-1-quinazolin-4-ylpiperidin-4-amine
CID 66801029

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(1-methylimidazol-4-yl)-1-quinazolin-4-ylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-4-(1-methylimidazol-4-yl)-1-quinazolin-4-ylpyrrolidin-3-amine (CID 167942235) is (3S,4R)-4-(1-methylimidazol-4-yl)-1-quinazolin-4-ylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-4-(1-methylimidazol-4-yl)-1-quinazolin-4-ylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-4-(1-methylimidazol-4-yl)-1-quinazolin-4-ylpyrrolidin-3-amine is Cn1cnc([C@@H]2CN(c3ncnc4ccccc34)C[C@H]2N)c1.
What is the InChIKey of (3S,4R)-4-(1-methylimidazol-4-yl)-1-quinazolin-4-ylpyrrolidin-3-amine?
The InChIKey is ZXJYGZHFGRVLMM-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H18N6/c1-21-8-15(20-10-21)12-6-22(7-13(12)17)16-11-4-2-3-5-14(11)18-9-19-16/h2-5,8-10,12-13H,6-7,17H2,1H3/t12-,13-/m1/s1.
What are the key properties of (3S,4R)-4-(1-methylimidazol-4-yl)-1-quinazolin-4-ylpyrrolidin-3-amine?
(3S,4R)-4-(1-methylimidazol-4-yl)-1-quinazolin-4-ylpyrrolidin-3-amine has a molecular weight of 294.36 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(1-methylimidazol-4-yl)-1-quinazolin-4-ylpyrrolidin-3-amine is sourced from PubChem (CID 167942235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).