(3R)-1-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-phenylbutan-1-one

C21H26N4O — CID 95896138

IUPAC(3R)-1-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-phenylbutan-1-one
SMILESC[C@H](CC(=O)N1CCc2ncnc(NC3CC3)c2CC1)c1ccccc1
InChIInChI=1S/C21H26N4O/c1-15(16-5-3-2-4-6-16)13-20(26)25-11-9-18-19(10-12-25)22-14-23-21(18)24-17-7-8-17/h2-6,14-15,17H,7-13H2,1H3,(H,22,23,24)/t15-/m1/s1
InChIKeyZULIRSLVZPRSMC-OAHLLOKOSA-N
MW350.47 g/mol
LogP3.17
Rot. Bonds5

About (3R)-1-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-phenylbutan-1-one

(3R)-1-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-phenylbutan-1-one (PubChem CID 95896138) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is (3R)-1-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-phenylbutan-1-one.

Molecular Properties

Compound Name(3R)-1-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-phenylbutan-1-one
PubChem CID95896138
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name(3R)-1-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-phenylbutan-1-one
SMILESC[C@H](CC(=O)N1CCc2ncnc(NC3CC3)c2CC1)c1ccccc1
InChIInChI=1S/C21H26N4O/c1-15(16-5-3-2-4-6-16)13-20(26)25-11-9-18-19(10-12-25)22-14-23-21(18)24-17-7-8-17/h2-6,14-15,17H,7-13H2,1H3,(H,22,23,24)/t15-/m1/s1
InChIKeyZULIRSLVZPRSMC-OAHLLOKOSA-N
XLogP3.17
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-oxoethyl]-1,2-dihydropyridazine-3,6-dione
CID 56896948
1-[4-(methylamino)piperidin-1-yl]-3-phenylbutan-1-one;hydrochloride
CID 119561474
[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluoro-6-methylphenyl)methanone
CID 131684759
3-[3-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-oxopropyl]-4,5-dihydro-1H-pyridazin-6-one
CID 56886253
1-(4-aminopiperidin-1-yl)-3-phenylbutan-1-one
CID 72638559
[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 131684742
(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one
CID 2164015
3-phenyl-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butan-1-one
CID 121187552
7-(1H-benzimidazol-2-ylmethyl)-N-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 70709500
2,2-dimethyl-1-[4-(3-phenylbutanoyl)piperazin-1-yl]propan-1-one
CID 134021523
1-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one
CID 84586134
N-cyclobutyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 118746206

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-phenylbutan-1-one?
The IUPAC name of (3R)-1-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-phenylbutan-1-one (CID 95896138) is (3R)-1-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-phenylbutan-1-one.
What is the SMILES notation for (3R)-1-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-phenylbutan-1-one?
The canonical SMILES for (3R)-1-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-phenylbutan-1-one is C[C@H](CC(=O)N1CCc2ncnc(NC3CC3)c2CC1)c1ccccc1.
What is the InChIKey of (3R)-1-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-phenylbutan-1-one?
The InChIKey is ZULIRSLVZPRSMC-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26N4O/c1-15(16-5-3-2-4-6-16)13-20(26)25-11-9-18-19(10-12-25)22-14-23-21(18)24-17-7-8-17/h2-6,14-15,17H,7-13H2,1H3,(H,22,23,24)/t15-/m1/s1.
What are the key properties of (3R)-1-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-phenylbutan-1-one?
(3R)-1-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-phenylbutan-1-one has a molecular weight of 350.47 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-phenylbutan-1-one is sourced from PubChem (CID 95896138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).