N-[2-(4-methylpyrazol-1-yl)ethyl]-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C19H28N6O — CID 56911709

IUPACN-[2-(4-methylpyrazol-1-yl)ethyl]-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCc1cnn(CCNc2ncnc3c2CCN(CC2CCOC2)CC3)c1
InChIInChI=1S/C19H28N6O/c1-15-10-23-25(11-15)8-5-20-19-17-2-6-24(12-16-4-9-26-13-16)7-3-18(17)21-14-22-19/h10-11,14,16H,2-9,12-13H2,1H3,(H,20,21,22)
InChIKeyXFQNAWRLOGNKEB-UHFFFAOYSA-N
MW356.47 g/mol
LogP1.53
Rot. Bonds6

About N-[2-(4-methylpyrazol-1-yl)ethyl]-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

N-[2-(4-methylpyrazol-1-yl)ethyl]-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 56911709) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is N-[2-(4-methylpyrazol-1-yl)ethyl]-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[2-(4-methylpyrazol-1-yl)ethyl]-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID56911709
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC NameN-[2-(4-methylpyrazol-1-yl)ethyl]-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCc1cnn(CCNc2ncnc3c2CCN(CC2CCOC2)CC3)c1
InChIInChI=1S/C19H28N6O/c1-15-10-23-25(11-15)8-5-20-19-17-2-6-24(12-16-4-9-26-13-16)7-3-18(17)21-14-22-19/h10-11,14,16H,2-9,12-13H2,1H3,(H,20,21,22)
InChIKeyXFQNAWRLOGNKEB-UHFFFAOYSA-N
XLogP1.53
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US9932325, Example 193
CID 132244742
2-ethyl-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine dihydrochloride
CID 56898083
4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
CID 56902601
4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine dihydrochloride
CID 56903795
2-(ethoxymethyl)-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine dihydrochloride
CID 56904743
2-methyl-4-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56910428
7-(tetrahydrofuran-3-ylmethyl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56914111
7-[(1-Methylpyrazol-4-yl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97516402
4-[7-[(1-Methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine
CID 97516662
7-[(1-Methylpyrazol-4-yl)methyl]-4-(oxolan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 118739046
4-(1-Methylpyrazol-4-yl)-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 118744768
N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-2-(ethoxymethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56883844

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpyrazol-1-yl)ethyl]-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[2-(4-methylpyrazol-1-yl)ethyl]-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 56911709) is N-[2-(4-methylpyrazol-1-yl)ethyl]-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[2-(4-methylpyrazol-1-yl)ethyl]-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[2-(4-methylpyrazol-1-yl)ethyl]-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is Cc1cnn(CCNc2ncnc3c2CCN(CC2CCOC2)CC3)c1.
What is the InChIKey of N-[2-(4-methylpyrazol-1-yl)ethyl]-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is XFQNAWRLOGNKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-15-10-23-25(11-15)8-5-20-19-17-2-6-24(12-16-4-9-26-13-16)7-3-18(17)21-14-22-19/h10-11,14,16H,2-9,12-13H2,1H3,(H,20,21,22).
What are the key properties of N-[2-(4-methylpyrazol-1-yl)ethyl]-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
N-[2-(4-methylpyrazol-1-yl)ethyl]-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 356.47 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpyrazol-1-yl)ethyl]-7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56911709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).