4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine

C23H39N5S — CID 66903750

IUPAC4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
SMILESCSCCN1CCCC(Nc2nc3c(c(N4CCCCCC4)n2)CCCCC3)C1
InChIInChI=1S/C23H39N5S/c1-29-17-16-27-13-9-10-19(18-27)24-23-25-21-12-6-4-5-11-20(21)22(26-23)28-14-7-2-3-8-15-28/h19H,2-18H2,1H3,(H,24,25,26)
InChIKeyTYIOLAKEZBGKCS-UHFFFAOYSA-N
MW417.67 g/mol
LogP4.37
Rot. Bonds6

About 4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine

4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine (PubChem CID 66903750) has the molecular formula C23H39N5S and a molecular weight of 417.67 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
PubChem CID66903750
Molecular FormulaC23H39N5S
Molecular Weight417.67 g/mol
Exact Mass417.29
IUPAC Name4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine
SMILESCSCCN1CCCC(Nc2nc3c(c(N4CCCCCC4)n2)CCCCC3)C1
InChIInChI=1S/C23H39N5S/c1-29-17-16-27-13-9-10-19(18-27)24-23-25-21-12-6-4-5-11-20(21)22(26-23)28-14-7-2-3-8-15-28/h19H,2-18H2,1H3,(H,24,25,26)
InChIKeyTYIOLAKEZBGKCS-UHFFFAOYSA-N
XLogP4.37
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.67
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine (CID 66903750) is 4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine is CSCCN1CCCC(Nc2nc3c(c(N4CCCCCC4)n2)CCCCC3)C1.
What is the InChIKey of 4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine?
The InChIKey is TYIOLAKEZBGKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5S/c1-29-17-16-27-13-9-10-19(18-27)24-23-25-21-12-6-4-5-11-20(21)22(26-23)28-14-7-2-3-8-15-28/h19H,2-18H2,1H3,(H,24,25,26).
What are the key properties of 4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine has a molecular weight of 417.67 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[1-(2-methylsulfanylethyl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-amine is sourced from PubChem (CID 66903750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).