2-pyridin-2-yl-N-(1-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C19H21N5S — CID 70777142

IUPAC2-pyridin-2-yl-N-(1-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCC(Nc1nc(-c2ccccn2)nc2c1CCNCC2)c1cccs1
InChIInChI=1S/C19H21N5S/c1-13(17-6-4-12-25-17)22-18-14-7-10-20-11-8-15(14)23-19(24-18)16-5-2-3-9-21-16/h2-6,9,12-13,20H,7-8,10-11H2,1H3,(H,22,23,24)
InChIKeyJUXBMHFPEVLBSX-UHFFFAOYSA-N
MW351.48 g/mol
LogP3.46
Rot. Bonds4

About 2-pyridin-2-yl-N-(1-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

2-pyridin-2-yl-N-(1-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 70777142) has the molecular formula C19H21N5S and a molecular weight of 351.48 g/mol. Its IUPAC name is 2-pyridin-2-yl-N-(1-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-pyridin-2-yl-N-(1-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID70777142
Molecular FormulaC19H21N5S
Molecular Weight351.48 g/mol
Exact Mass351.15
IUPAC Name2-pyridin-2-yl-N-(1-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCC(Nc1nc(-c2ccccn2)nc2c1CCNCC2)c1cccs1
InChIInChI=1S/C19H21N5S/c1-13(17-6-4-12-25-17)22-18-14-7-10-20-11-8-15(14)23-19(24-18)16-5-2-3-9-21-16/h2-6,9,12-13,20H,7-8,10-11H2,1H3,(H,22,23,24)
InChIKeyJUXBMHFPEVLBSX-UHFFFAOYSA-N
XLogP3.46
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-pyridin-2-yl-N-[(1S)-1-pyridin-4-ylethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 124626058
2-pyridin-2-yl-N-(1-thiophen-3-ylpropan-2-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 70756156
N-(1-pyrazin-2-ylpropan-2-yl)-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56901267
4-N-(1-thiophen-2-ylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine;dihydrochloride
CID 154885577
N-[4-(4-methylpiperazin-1-yl)butan-2-yl]-2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 133480741
1-methyl-5-[(2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]piperidin-2-one
CID 50983762
N-(1,4-dioxan-2-ylmethyl)-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 46985591
N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 95046220
N-(1-thiophen-2-ylethyl)pyrimidin-2-amine
CID 43397770
1-[2-[(2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]ethyl]pyrrolidin-2-one
CID 50982829
N-ethyl-2-pyridin-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 63351510
4-methyl-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;dihydrochloride
CID 71298613

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-N-(1-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-pyridin-2-yl-N-(1-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 70777142) is 2-pyridin-2-yl-N-(1-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-pyridin-2-yl-N-(1-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-pyridin-2-yl-N-(1-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CC(Nc1nc(-c2ccccn2)nc2c1CCNCC2)c1cccs1.
What is the InChIKey of 2-pyridin-2-yl-N-(1-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is JUXBMHFPEVLBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5S/c1-13(17-6-4-12-25-17)22-18-14-7-10-20-11-8-15(14)23-19(24-18)16-5-2-3-9-21-16/h2-6,9,12-13,20H,7-8,10-11H2,1H3,(H,22,23,24).
What are the key properties of 2-pyridin-2-yl-N-(1-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
2-pyridin-2-yl-N-(1-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 351.48 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-N-(1-thiophen-2-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 70777142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).