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

C20H33N5O — CID 10428560

IUPAC4-(azepan-1-yl)-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]pyrimidin-2-amine
SMILESc1cc(N2CCCCCC2)nc(N[C@H]2CCCN(C3CCOCC3)C2)n1
InChIInChI=1S/C20H33N5O/c1-2-4-12-24(11-3-1)19-7-10-21-20(23-19)22-17-6-5-13-25(16-17)18-8-14-26-15-9-18/h7,10,17-18H,1-6,8-9,11-16H2,(H,21,22,23)/t17-/m0/s1
InChIKeyAMCRFVQQYFDLKN-KRWDZBQOSA-N
MW359.52 g/mol
LogP2.91
Rot. Bonds4

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

4-(azepan-1-yl)-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]pyrimidin-2-amine (PubChem CID 10428560) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]pyrimidin-2-amine
PubChem CID10428560
Molecular FormulaC20H33N5O
Molecular Weight359.52 g/mol
Exact Mass359.27
IUPAC Name4-(azepan-1-yl)-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]pyrimidin-2-amine
SMILESc1cc(N2CCCCCC2)nc(N[C@H]2CCCN(C3CCOCC3)C2)n1
InChIInChI=1S/C20H33N5O/c1-2-4-12-24(11-3-1)19-7-10-21-20(23-19)22-17-6-5-13-25(16-17)18-8-14-26-15-9-18/h7,10,17-18H,1-6,8-9,11-16H2,(H,21,22,23)/t17-/m0/s1
InChIKeyAMCRFVQQYFDLKN-KRWDZBQOSA-N
XLogP2.91
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 52.91
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-(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-(azepan-1-yl)-N-[1-(thiolan-3-yl)piperidin-3-yl]pyrimidin-2-amine
CID 66904297
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-(1-propylpiperidin-4-yl)azepan-3-amine
CID 66903567
[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-cyclopropylmethanone
CID 66903611
4-(azepan-1-yl)-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 66904612
1-[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]ethanone
CID 66903349
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]propan-1-one
CID 66903973
[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 66904664

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]pyrimidin-2-amine (CID 10428560) is 4-(azepan-1-yl)-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]pyrimidin-2-amine is c1cc(N2CCCCCC2)nc(N[C@H]2CCCN(C3CCOCC3)C2)n1.
What is the InChIKey of 4-(azepan-1-yl)-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]pyrimidin-2-amine?
The InChIKey is AMCRFVQQYFDLKN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H33N5O/c1-2-4-12-24(11-3-1)19-7-10-21-20(23-19)22-17-6-5-13-25(16-17)18-8-14-26-15-9-18/h7,10,17-18H,1-6,8-9,11-16H2,(H,21,22,23)/t17-/m0/s1.
What are the key properties of 4-(azepan-1-yl)-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 359.52 g/mol, XLogP of 2.91, 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-[(3S)-1-(oxan-4-yl)piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 10428560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).