N-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C18H22N6S — CID 56911076

IUPACN-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCn1cc(CNc2ncnc3c2CCN(Cc2ccsc2)CC3)cn1
InChIInChI=1S/C18H22N6S/c1-23-10-15(9-22-23)8-19-18-16-2-5-24(11-14-4-7-25-12-14)6-3-17(16)20-13-21-18/h4,7,9-10,12-13H,2-3,5-6,8,11H2,1H3,(H,19,20,21)
InChIKeyBPWJMCHDASGQAR-UHFFFAOYSA-N
MW354.48 g/mol
LogP2.48
Rot. Bonds5

About N-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

N-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 56911076) has the molecular formula C18H22N6S and a molecular weight of 354.48 g/mol. Its IUPAC name is N-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID56911076
Molecular FormulaC18H22N6S
Molecular Weight354.48 g/mol
Exact Mass354.16
IUPAC NameN-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCn1cc(CNc2ncnc3c2CCN(Cc2ccsc2)CC3)cn1
InChIInChI=1S/C18H22N6S/c1-23-10-15(9-22-23)8-19-18-16-2-5-24(11-14-4-7-25-12-14)6-3-17(16)20-13-21-18/h4,7,9-10,12-13H,2-3,5-6,8,11H2,1H3,(H,19,20,21)
InChIKeyBPWJMCHDASGQAR-UHFFFAOYSA-N
XLogP2.48
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 56911076) is N-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is Cn1cc(CNc2ncnc3c2CCN(Cc2ccsc2)CC3)cn1.
What is the InChIKey of N-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is BPWJMCHDASGQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6S/c1-23-10-15(9-22-23)8-19-18-16-2-5-24(11-14-4-7-25-12-14)6-3-17(16)20-13-21-18/h4,7,9-10,12-13H,2-3,5-6,8,11H2,1H3,(H,19,20,21).
What are the key properties of N-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
N-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 354.48 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrazol-4-yl)methyl]-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56911076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).