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

C17H26N8O — CID 56893987

IUPAC4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCc1nc(CNc2nc(N)nc3c2CCN(C2CCNCC2)CC3)no1
InChIInChI=1S/C17H26N8O/c1-11-21-15(24-26-11)10-20-16-13-4-8-25(12-2-6-19-7-3-12)9-5-14(13)22-17(18)23-16/h12,19H,2-10H2,1H3,(H3,18,20,22,23)
InChIKeyGCSZCPNZERKEHI-UHFFFAOYSA-N
MW358.45 g/mol
LogP0.51
Rot. Bonds4

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

4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 56893987) has the molecular formula C17H26N8O and a molecular weight of 358.45 g/mol. Its IUPAC name is 4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
PubChem CID56893987
Molecular FormulaC17H26N8O
Molecular Weight358.45 g/mol
Exact Mass358.22
IUPAC Name4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESCc1nc(CNc2nc(N)nc3c2CCN(C2CCNCC2)CC3)no1
InChIInChI=1S/C17H26N8O/c1-11-21-15(24-26-11)10-20-16-13-4-8-25(12-2-6-19-7-3-12)9-5-14(13)22-17(18)23-16/h12,19H,2-10H2,1H3,(H3,18,20,22,23)
InChIKeyGCSZCPNZERKEHI-UHFFFAOYSA-N
XLogP0.51
TPSA118.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (CID 56893987) is 4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is Cc1nc(CNc2nc(N)nc3c2CCN(C2CCNCC2)CC3)no1.
What is the InChIKey of 4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is GCSZCPNZERKEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N8O/c1-11-21-15(24-26-11)10-20-16-13-4-8-25(12-2-6-19-7-3-12)9-5-14(13)22-17(18)23-16/h12,19H,2-10H2,1H3,(H3,18,20,22,23).
What are the key properties of 4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 358.45 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-7-piperidin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 56893987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).