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

C18H27N7O — CID 95868942

IUPAC4-N-[(1-methylpyrazol-4-yl)methyl]-7-[[(3R)-oxolan-3-yl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCn1cc(CNc2nc(N)nc3c2CCN(C[C@H]2CCOC2)CC3)cn1
InChIInChI=1S/C18H27N7O/c1-24-10-14(9-21-24)8-20-17-15-2-5-25(11-13-4-7-26-12-13)6-3-16(15)22-18(19)23-17/h9-10,13H,2-8,11-12H2,1H3,(H3,19,20,22,23)/t13-/m1/s1
InChIKeyVXEBGROPXZVBQD-CYBMUJFWSA-N
MW357.46 g/mol
LogP0.84
Rot. Bonds5

About 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

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 (PubChem CID 95868942) has the molecular formula C18H27N7O and a molecular weight of 357.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-N-[(1-methylpyrazol-4-yl)methyl]-7-[[(3R)-oxolan-3-yl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
PubChem CID95868942
Molecular FormulaC18H27N7O
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC Name4-N-[(1-methylpyrazol-4-yl)methyl]-7-[[(3R)-oxolan-3-yl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCn1cc(CNc2nc(N)nc3c2CCN(C[C@H]2CCOC2)CC3)cn1
InChIInChI=1S/C18H27N7O/c1-24-10-14(9-21-24)8-20-17-15-2-5-25(11-13-4-7-26-12-13)6-3-16(15)22-18(19)23-17/h9-10,13H,2-8,11-12H2,1H3,(H3,19,20,22,23)/t13-/m1/s1
InChIKeyVXEBGROPXZVBQD-CYBMUJFWSA-N
XLogP0.84
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

7-[(1-ethylpyrazol-4-yl)methyl]-4-N-(oxolan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
CID 56914633
7-[(1-ethylpyrazol-4-yl)methyl]-4-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
CID 95896313
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
4-N-[3-(1-methylpyrazol-4-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 56894490
(3aS,6aR)-4-[(1-methylpyrazol-4-yl)methyl]-1-[[(3R)-oxolan-3-yl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 98777204
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
4-methyl-7-(oxolan-3-ylmethyl)-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 134071858
N-[(1-methylpyrazol-4-yl)methyl]oxolan-3-amine
CID 63335876
7-[[(3S)-oxolan-3-yl]methyl]-2-propan-2-yl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136891489
3-(1-methylpyrazol-4-yl)-N-(oxolan-3-ylmethyl)propan-1-amine
CID 115887397
4-(4-cyclohexylpiperazin-1-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 143595343
N-[(1-ethylpyrazol-4-yl)methyl]-1-(oxolan-3-yl)methanamine
CID 62126341

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(CNc2nc(N)nc3c2CCN(C[C@H]2CCOC2)CC3)cn1.
What is the InChIKey of 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?
The InChIKey is VXEBGROPXZVBQD-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H27N7O/c1-24-10-14(9-21-24)8-20-17-15-2-5-25(11-13-4-7-26-12-13)6-3-16(15)22-18(19)23-17/h9-10,13H,2-8,11-12H2,1H3,(H3,19,20,22,23)/t13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 357.46 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 95868942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).