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

C19H31N5S — CID 66904297

IUPAC4-(azepan-1-yl)-N-[1-(thiolan-3-yl)piperidin-3-yl]pyrimidin-2-amine
SMILESc1cc(N2CCCCCC2)nc(NC2CCCN(C3CCSC3)C2)n1
InChIInChI=1S/C19H31N5S/c1-2-4-11-23(10-3-1)18-7-9-20-19(22-18)21-16-6-5-12-24(14-16)17-8-13-25-15-17/h7,9,16-17H,1-6,8,10-15H2,(H,20,21,22)
InChIKeyOILAPRNWMYNCPX-UHFFFAOYSA-N
MW361.56 g/mol
LogP3.24
Rot. Bonds4

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

4-(azepan-1-yl)-N-[1-(thiolan-3-yl)piperidin-3-yl]pyrimidin-2-amine (PubChem CID 66904297) has the molecular formula C19H31N5S and a molecular weight of 361.56 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[1-(thiolan-3-yl)piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[1-(thiolan-3-yl)piperidin-3-yl]pyrimidin-2-amine
PubChem CID66904297
Molecular FormulaC19H31N5S
Molecular Weight361.56 g/mol
Exact Mass361.23
IUPAC Name4-(azepan-1-yl)-N-[1-(thiolan-3-yl)piperidin-3-yl]pyrimidin-2-amine
SMILESc1cc(N2CCCCCC2)nc(NC2CCCN(C3CCSC3)C2)n1
InChIInChI=1S/C19H31N5S/c1-2-4-11-23(10-3-1)18-7-9-20-19(22-18)21-16-6-5-12-24(14-16)17-8-13-25-15-17/h7,9,16-17H,1-6,8,10-15H2,(H,20,21,22)
InChIKeyOILAPRNWMYNCPX-UHFFFAOYSA-N
XLogP3.24
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-cycloheptylazepan-3-amine
CID 66904387
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-cyclopentylazepan-3-amine
CID 66903248
N-[1-(4-aminocyclohexyl)piperidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine
CID 66904457
4-(azepan-1-yl)-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]pyrimidin-2-amine
CID 10428560
4-(azepan-1-yl)-N-(1-cyclooctylpyrrolidin-3-yl)pyrimidin-2-amine
CID 66904117
[4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexyl]-cyclohexylmethanone
CID 66904075
[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-cyclopropylmethanone
CID 66903611
1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]ethanone
CID 66903349
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-(1-propylpiperidin-4-yl)azepan-3-amine
CID 66903567
4-(azepan-1-yl)-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 66904612
4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]piperidin-3-yl]pyrimidin-2-amine
CID 66903312
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-[1-(benzenesulfonyl)piperidin-3-yl]azepan-3-amine
CID 66903733

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[1-(thiolan-3-yl)piperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[1-(thiolan-3-yl)piperidin-3-yl]pyrimidin-2-amine (CID 66904297) is 4-(azepan-1-yl)-N-[1-(thiolan-3-yl)piperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[1-(thiolan-3-yl)piperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[1-(thiolan-3-yl)piperidin-3-yl]pyrimidin-2-amine is c1cc(N2CCCCCC2)nc(NC2CCCN(C3CCSC3)C2)n1.
What is the InChIKey of 4-(azepan-1-yl)-N-[1-(thiolan-3-yl)piperidin-3-yl]pyrimidin-2-amine?
The InChIKey is OILAPRNWMYNCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5S/c1-2-4-11-23(10-3-1)18-7-9-20-19(22-18)21-16-6-5-12-24(14-16)17-8-13-25-15-17/h7,9,16-17H,1-6,8,10-15H2,(H,20,21,22).
What are the key properties of 4-(azepan-1-yl)-N-[1-(thiolan-3-yl)piperidin-3-yl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[1-(thiolan-3-yl)piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 361.56 g/mol, XLogP of 3.24, 4 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-(thiolan-3-yl)piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 66904297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).