4-(azepan-1-yl)-N-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]pyrimidin-2-amine

C26H33N5 — CID 23086015

IUPAC4-(azepan-1-yl)-N-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
SMILESc1ccc2c(CN3CCCC(Nc4nccc(N5CCCCCC5)n4)C3)cccc2c1
InChIInChI=1S/C26H33N5/c1-2-6-18-31(17-5-1)25-14-15-27-26(29-25)28-23-12-8-16-30(20-23)19-22-11-7-10-21-9-3-4-13-24(21)22/h3-4,7,9-11,13-15,23H,1-2,5-6,8,12,16-20H2,(H,27,28,29)
InChIKeyIIRHCXXKOOGUCS-UHFFFAOYSA-N
MW415.59 g/mol
LogP5.09
Rot. Bonds5

About 4-(azepan-1-yl)-N-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]pyrimidin-2-amine

4-(azepan-1-yl)-N-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]pyrimidin-2-amine (PubChem CID 23086015) has the molecular formula C26H33N5 and a molecular weight of 415.59 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
PubChem CID23086015
Molecular FormulaC26H33N5
Molecular Weight415.59 g/mol
Exact Mass415.27
IUPAC Name4-(azepan-1-yl)-N-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
SMILESc1ccc2c(CN3CCCC(Nc4nccc(N5CCCCCC5)n4)C3)cccc2c1
InChIInChI=1S/C26H33N5/c1-2-6-18-31(17-5-1)25-14-15-27-26(29-25)28-23-12-8-16-30(20-23)19-22-11-7-10-21-9-3-4-13-24(21)22/h3-4,7,9-11,13-15,23H,1-2,5-6,8,12,16-20H2,(H,27,28,29)
InChIKeyIIRHCXXKOOGUCS-UHFFFAOYSA-N
XLogP5.09
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.59
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]pyrimidin-2-amine (CID 23086015) is 4-(azepan-1-yl)-N-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]pyrimidin-2-amine is c1ccc2c(CN3CCCC(Nc4nccc(N5CCCCCC5)n4)C3)cccc2c1.
What is the InChIKey of 4-(azepan-1-yl)-N-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]pyrimidin-2-amine?
The InChIKey is IIRHCXXKOOGUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5/c1-2-6-18-31(17-5-1)25-14-15-27-26(29-25)28-23-12-8-16-30(20-23)19-22-11-7-10-21-9-3-4-13-24(21)22/h3-4,7,9-11,13-15,23H,1-2,5-6,8,12,16-20H2,(H,27,28,29).
What are the key properties of 4-(azepan-1-yl)-N-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 415.59 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 23086015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).