(3R)-1-(4-amino-5-methylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

C20H26FN5O — CID 95552750

IUPAC(3R)-1-(4-amino-5-methylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1cnc(N2CCC(=O)N(Cc3ccc(F)cc3)[C@H](C(C)C)C2)nc1N
InChIInChI=1S/C20H26FN5O/c1-13(2)17-12-25(20-23-10-14(3)19(22)24-20)9-8-18(27)26(17)11-15-4-6-16(21)7-5-15/h4-7,10,13,17H,8-9,11-12H2,1-3H3,(H2,22,23,24)/t17-/m0/s1
InChIKeyTUAGNNCFXMMSBA-KRWDZBQOSA-N
MW371.46 g/mol
LogP2.77
Rot. Bonds4

About (3R)-1-(4-amino-5-methylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

(3R)-1-(4-amino-5-methylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95552750) has the molecular formula C20H26FN5O and a molecular weight of 371.46 g/mol. Its IUPAC name is (3R)-1-(4-amino-5-methylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-1-(4-amino-5-methylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95552750
Molecular FormulaC20H26FN5O
Molecular Weight371.46 g/mol
Exact Mass371.21
IUPAC Name(3R)-1-(4-amino-5-methylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1cnc(N2CCC(=O)N(Cc3ccc(F)cc3)[C@H](C(C)C)C2)nc1N
InChIInChI=1S/C20H26FN5O/c1-13(2)17-12-25(20-23-10-14(3)19(22)24-20)9-8-18(27)26(17)11-15-4-6-16(21)7-5-15/h4-7,10,13,17H,8-9,11-12H2,1-3H3,(H2,22,23,24)/t17-/m0/s1
InChIKeyTUAGNNCFXMMSBA-KRWDZBQOSA-N
XLogP2.77
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(4-aminopyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95549023
1-(5-ethyl-2-methylpyrimidin-4-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56871154
(3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95554395
4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56866991
6-[4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]pyridine-2-carbonitrile
CID 56863136
(3R)-4-[(4-fluorophenyl)methyl]-1-(6-methylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95552853
(3S)-4-[(4-fluorophenyl)methyl]-1-(6-oxo-1H-pyrazine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95555058
(3S)-4-[(4-fluorophenyl)methyl]-1-(2-methyl-1,3-thiazole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95463536
(3R)-4-[(4-fluorophenyl)methyl]-1-(2-methyl-1,3-thiazole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95463534
(3R)-4-[(4-fluorophenyl)methyl]-1-[(2-methoxypyrimidin-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95550370
(3R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95476993
(3S)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95558752

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-amino-5-methylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3R)-1-(4-amino-5-methylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (CID 95552750) is (3R)-1-(4-amino-5-methylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-1-(4-amino-5-methylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3R)-1-(4-amino-5-methylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is Cc1cnc(N2CCC(=O)N(Cc3ccc(F)cc3)[C@H](C(C)C)C2)nc1N.
What is the InChIKey of (3R)-1-(4-amino-5-methylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is TUAGNNCFXMMSBA-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26FN5O/c1-13(2)17-12-25(20-23-10-14(3)19(22)24-20)9-8-18(27)26(17)11-15-4-6-16(21)7-5-15/h4-7,10,13,17H,8-9,11-12H2,1-3H3,(H2,22,23,24)/t17-/m0/s1.
What are the key properties of (3R)-1-(4-amino-5-methylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
(3R)-1-(4-amino-5-methylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 371.46 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-amino-5-methylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95552750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).