7-[[(3R)-oxolan-3-yl]methyl]-N-[3-(1,2,4-triazol-1-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C18H27N7O — CID 95896058

IUPAC7-[[(3R)-oxolan-3-yl]methyl]-N-[3-(1,2,4-triazol-1-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESc1nc2c(c(NCCCn3cncn3)n1)CCN(C[C@H]1CCOC1)CC2
InChIInChI=1S/C18H27N7O/c1(6-25-14-19-12-23-25)5-20-18-16-2-7-24(10-15-4-9-26-11-15)8-3-17(16)21-13-22-18/h12-15H,1-11H2,(H,20,21,22)/t15-/m1/s1
InChIKeyBGBWHJYEMPCLFX-OAHLLOKOSA-N
MW357.46 g/mol
LogP1.01
Rot. Bonds7

About 7-[[(3R)-oxolan-3-yl]methyl]-N-[3-(1,2,4-triazol-1-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

7-[[(3R)-oxolan-3-yl]methyl]-N-[3-(1,2,4-triazol-1-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 95896058) has the molecular formula C18H27N7O and a molecular weight of 357.46 g/mol. Its IUPAC name is 7-[[(3R)-oxolan-3-yl]methyl]-N-[3-(1,2,4-triazol-1-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name7-[[(3R)-oxolan-3-yl]methyl]-N-[3-(1,2,4-triazol-1-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID95896058
Molecular FormulaC18H27N7O
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC Name7-[[(3R)-oxolan-3-yl]methyl]-N-[3-(1,2,4-triazol-1-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESc1nc2c(c(NCCCn3cncn3)n1)CCN(C[C@H]1CCOC1)CC2
InChIInChI=1S/C18H27N7O/c1(6-25-14-19-12-23-25)5-20-18-16-2-7-24(10-15-4-9-26-11-15)8-3-17(16)21-13-22-18/h12-15H,1-11H2,(H,20,21,22)/t15-/m1/s1
InChIKeyBGBWHJYEMPCLFX-OAHLLOKOSA-N
XLogP1.01
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[[(3R)-oxolan-3-yl]methyl]-N-[3-(1,2,4-triazol-1-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine with MolForge

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Related Compounds

7-(oxolan-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
CID 131663625
4-(4-cyclohexylpiperazin-1-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 143595343
4-N-[(1-methylpyrazol-4-yl)methyl]-7-[[(3R)-oxolan-3-yl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
CID 95868942
7-[[(3S)-oxolan-3-yl]methyl]-2-N,4-N-di(propan-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
CID 97404682
N-(oxolan-2-ylmethyl)-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 56900440
[4-[2-[(3S)-oxan-3-yl]ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone
CID 95551667
2-pyridin-3-yl-N-[3-(1,2,4-triazol-1-yl)propyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 166225639
cyclopropyl-[4-(2-morpholin-4-ylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 56876629
4-(oxolan-3-ylmethyl)-N-(3-pyrazol-1-ylpropyl)piperazine-1-carboxamide
CID 136512774
N-[6-(oxolan-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]quinolin-3-amine
CID 58478387
4-methyl-7-(oxolan-3-ylmethyl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 134071858
N'-(7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)propane-1,3-diamine
CID 83838471

Frequently Asked Questions

What is the IUPAC name of 7-[[(3R)-oxolan-3-yl]methyl]-N-[3-(1,2,4-triazol-1-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 7-[[(3R)-oxolan-3-yl]methyl]-N-[3-(1,2,4-triazol-1-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 95896058) is 7-[[(3R)-oxolan-3-yl]methyl]-N-[3-(1,2,4-triazol-1-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 7-[[(3R)-oxolan-3-yl]methyl]-N-[3-(1,2,4-triazol-1-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 7-[[(3R)-oxolan-3-yl]methyl]-N-[3-(1,2,4-triazol-1-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is c1nc2c(c(NCCCn3cncn3)n1)CCN(C[C@H]1CCOC1)CC2.
What is the InChIKey of 7-[[(3R)-oxolan-3-yl]methyl]-N-[3-(1,2,4-triazol-1-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is BGBWHJYEMPCLFX-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H27N7O/c1(6-25-14-19-12-23-25)5-20-18-16-2-7-24(10-15-4-9-26-11-15)8-3-17(16)21-13-22-18/h12-15H,1-11H2,(H,20,21,22)/t15-/m1/s1.
What are the key properties of 7-[[(3R)-oxolan-3-yl]methyl]-N-[3-(1,2,4-triazol-1-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
7-[[(3R)-oxolan-3-yl]methyl]-N-[3-(1,2,4-triazol-1-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 357.46 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3R)-oxolan-3-yl]methyl]-N-[3-(1,2,4-triazol-1-yl)propyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 95896058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).