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

C20H29N5S — CID 66903863

IUPAC4-(azepan-1-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
SMILESc1csc(CN2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)c1
InChIInChI=1S/C20H29N5S/c1-2-4-13-25(12-3-1)19-9-10-21-20(23-19)22-17-7-5-11-24(15-17)16-18-8-6-14-26-18/h6,8-10,14,17H,1-5,7,11-13,15-16H2,(H,21,22,23)
InChIKeyOTHKHNVXRCFTQC-UHFFFAOYSA-N
MW371.55 g/mol
LogP3.99
Rot. Bonds5

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

4-(azepan-1-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine (PubChem CID 66903863) has the molecular formula C20H29N5S and a molecular weight of 371.55 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
PubChem CID66903863
Molecular FormulaC20H29N5S
Molecular Weight371.55 g/mol
Exact Mass371.21
IUPAC Name4-(azepan-1-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
SMILESc1csc(CN2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)c1
InChIInChI=1S/C20H29N5S/c1-2-4-13-25(12-3-1)19-9-10-21-20(23-19)22-17-7-5-11-24(15-17)16-18-8-6-14-26-18/h6,8-10,14,17H,1-5,7,11-13,15-16H2,(H,21,22,23)
InChIKeyOTHKHNVXRCFTQC-UHFFFAOYSA-N
XLogP3.99
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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4-(azepan-1-yl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 23086418
[4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]boronic acid
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4-(azepan-1-yl)-N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine
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N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]azepane-1-sulfonamide
CID 131895476
4-(azepan-1-yl)-N-[1-(thiolan-3-yl)piperidin-3-yl]pyrimidin-2-amine
CID 66904297
4-(azepan-1-yl)-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]pyrimidin-2-amine
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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine (CID 66903863) is 4-(azepan-1-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine is c1csc(CN2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)c1.
What is the InChIKey of 4-(azepan-1-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine?
The InChIKey is OTHKHNVXRCFTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5S/c1-2-4-13-25(12-3-1)19-9-10-21-20(23-19)22-17-7-5-11-24(15-17)16-18-8-6-14-26-18/h6,8-10,14,17H,1-5,7,11-13,15-16H2,(H,21,22,23).
What are the key properties of 4-(azepan-1-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 371.55 g/mol, XLogP of 3.99, 5 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-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 66903863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).