7-[(3R,4R)-3-[(1S)-1-amino-2-methoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine

C20H32FN5O — CID 139960206

IUPAC7-[(3R,4R)-3-[(1S)-1-amino-2-methoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine
SMILESCOC[C@@H](N)[C@H]1CN(c2c(F)cc3c(c2C)N(C2CC2)CN(N)C3)C[C@@H]1C
InChIInChI=1S/C20H32FN5O/c1-12-7-24(9-16(12)18(22)10-27-3)20-13(2)19-14(6-17(20)21)8-25(23)11-26(19)15-4-5-15/h6,12,15-16,18H,4-5,7-11,22-23H2,1-3H3/t12-,16-,18+/m0/s1
InChIKeyCUVBPHJVOKNTEK-ULFGMLNVSA-N
MW377.51 g/mol
LogP1.80
Rot. Bonds5

About 7-[(3R,4R)-3-[(1S)-1-amino-2-methoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine

7-[(3R,4R)-3-[(1S)-1-amino-2-methoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine (PubChem CID 139960206) has the molecular formula C20H32FN5O and a molecular weight of 377.51 g/mol. Its IUPAC name is 7-[(3R,4R)-3-[(1S)-1-amino-2-methoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine.

Molecular Properties

Compound Name7-[(3R,4R)-3-[(1S)-1-amino-2-methoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine
PubChem CID139960206
Molecular FormulaC20H32FN5O
Molecular Weight377.51 g/mol
Exact Mass377.26
IUPAC Name7-[(3R,4R)-3-[(1S)-1-amino-2-methoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine
SMILESCOC[C@@H](N)[C@H]1CN(c2c(F)cc3c(c2C)N(C2CC2)CN(N)C3)C[C@@H]1C
InChIInChI=1S/C20H32FN5O/c1-12-7-24(9-16(12)18(22)10-27-3)20-13(2)19-14(6-17(20)21)8-25(23)11-26(19)15-4-5-15/h6,12,15-16,18H,4-5,7-11,22-23H2,1-3H3/t12-,16-,18+/m0/s1
InChIKeyCUVBPHJVOKNTEK-ULFGMLNVSA-N
XLogP1.80
TPSA70.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine
CID 67012870
7-[(3R,4S)-3-[(1R)-1-amino-2-methoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxy-2,4-dihydroquinazolin-3-amine
CID 139960191
7-[(3S,4R)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine
CID 139960231
7-[1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine
CID 139960171
3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methylquinazoline-2,4-dione
CID 67014144
7-[3-(aminomethyl)piperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-2,4-dihydroquinazolin-3-amine
CID 139960247
[2-amino-2-[(3R,4R)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-4-methylpyrrolidin-3-yl]ethyl]urea
CID 69078922
7-[3-(aminomethyl)phenyl]-8-chloro-1-cyclopropyl-6-fluoro-2,4-dihydroquinazolin-3-amine
CID 141041674
3-amino-7-[(3R,4S)-3-[(1S)-1-amino-3-methoxypropyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-8-methoxyquinazoline-2,4-dione
CID 69076389
3-amino-7-[4-[(1S)-1-amino-2-methoxyethyl]-3,3-dimethylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 69073160
3-amino-7-[(3R,4S)-3-[(1R)-1-amino-2-phenoxyethyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxyquinazoline-2,4-dione
CID 67013818
3-[[(3R,4S)-1-(3-amino-1-cyclopropyl-6-fluoro-8-methyl-2,4-dioxoquinazolin-7-yl)-4-methylpyrrolidin-3-yl]methylamino]propanenitrile
CID 71172283

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4R)-3-[(1S)-1-amino-2-methoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine?
The IUPAC name of 7-[(3R,4R)-3-[(1S)-1-amino-2-methoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine (CID 139960206) is 7-[(3R,4R)-3-[(1S)-1-amino-2-methoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine.
What is the SMILES notation for 7-[(3R,4R)-3-[(1S)-1-amino-2-methoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine?
The canonical SMILES for 7-[(3R,4R)-3-[(1S)-1-amino-2-methoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine is COC[C@@H](N)[C@H]1CN(c2c(F)cc3c(c2C)N(C2CC2)CN(N)C3)C[C@@H]1C.
What is the InChIKey of 7-[(3R,4R)-3-[(1S)-1-amino-2-methoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine?
The InChIKey is CUVBPHJVOKNTEK-ULFGMLNVSA-N. The full InChI is InChI=1S/C20H32FN5O/c1-12-7-24(9-16(12)18(22)10-27-3)20-13(2)19-14(6-17(20)21)8-25(23)11-26(19)15-4-5-15/h6,12,15-16,18H,4-5,7-11,22-23H2,1-3H3/t12-,16-,18+/m0/s1.
What are the key properties of 7-[(3R,4R)-3-[(1S)-1-amino-2-methoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine?
7-[(3R,4R)-3-[(1S)-1-amino-2-methoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine has a molecular weight of 377.51 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R,4R)-3-[(1S)-1-amino-2-methoxyethyl]-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methyl-2,4-dihydroquinazolin-3-amine is sourced from PubChem (CID 139960206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).