7-[(1-ethylpyrazol-4-yl)methyl]-4-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

C18H27N7O — CID 95896313

IUPAC7-[(1-ethylpyrazol-4-yl)methyl]-4-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCCn1cc(CN2CCc3nc(N)nc(N[C@H]4CCOC4)c3CC2)cn1
InChIInChI=1S/C18H27N7O/c1-2-25-11-13(9-20-25)10-24-6-3-15-16(4-7-24)22-18(19)23-17(15)21-14-5-8-26-12-14/h9,11,14H,2-8,10,12H2,1H3,(H3,19,21,22,23)/t14-/m0/s1
InChIKeyYGPVCYWXCORZKT-AWEZNQCLSA-N
MW357.46 g/mol
LogP1.08
Rot. Bonds5

About 7-[(1-ethylpyrazol-4-yl)methyl]-4-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

7-[(1-ethylpyrazol-4-yl)methyl]-4-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 95896313) has the molecular formula C18H27N7O and a molecular weight of 357.46 g/mol. Its IUPAC name is 7-[(1-ethylpyrazol-4-yl)methyl]-4-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name7-[(1-ethylpyrazol-4-yl)methyl]-4-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
PubChem CID95896313
Molecular FormulaC18H27N7O
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC Name7-[(1-ethylpyrazol-4-yl)methyl]-4-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCCn1cc(CN2CCc3nc(N)nc(N[C@H]4CCOC4)c3CC2)cn1
InChIInChI=1S/C18H27N7O/c1-2-25-11-13(9-20-25)10-24-6-3-15-16(4-7-24)22-18(19)23-17(15)21-14-5-8-26-12-14/h9,11,14H,2-8,10,12H2,1H3,(H3,19,21,22,23)/t14-/m0/s1
InChIKeyYGPVCYWXCORZKT-AWEZNQCLSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(1-ethylpyrazol-4-yl)methyl]-4-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 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) is 7-[(1-ethylpyrazol-4-yl)methyl]-4-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 7-[(1-ethylpyrazol-4-yl)methyl]-4-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 7-[(1-ethylpyrazol-4-yl)methyl]-4-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is CCn1cc(CN2CCc3nc(N)nc(N[C@H]4CCOC4)c3CC2)cn1.
What is the InChIKey of 7-[(1-ethylpyrazol-4-yl)methyl]-4-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is YGPVCYWXCORZKT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27N7O/c1-2-25-11-13(9-20-25)10-24-6-3-15-16(4-7-24)22-18(19)23-17(15)21-14-5-8-26-12-14/h9,11,14H,2-8,10,12H2,1H3,(H3,19,21,22,23)/t14-/m0/s1.
What are the key properties of 7-[(1-ethylpyrazol-4-yl)methyl]-4-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
7-[(1-ethylpyrazol-4-yl)methyl]-4-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 357.46 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-ethylpyrazol-4-yl)methyl]-4-N-[(3S)-oxolan-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 95896313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).