4-(azepan-1-yl)-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine

C22H38N6 — CID 66904612

IUPAC4-(azepan-1-yl)-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine
SMILESCC(C)N1CCC(N2CCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1
InChIInChI=1S/C22H38N6/c1-18(2)26-15-9-20(10-16-26)28-14-8-19(17-28)24-22-23-11-7-21(25-22)27-12-5-3-4-6-13-27/h7,11,18-20H,3-6,8-10,12-17H2,1-2H3,(H,23,24,25)
InChIKeyXTMCSRPFVDTUKY-UHFFFAOYSA-N
MW386.59 g/mol
LogP3.22
Rot. Bonds5

About 4-(azepan-1-yl)-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine

4-(azepan-1-yl)-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine (PubChem CID 66904612) has the molecular formula C22H38N6 and a molecular weight of 386.59 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine
PubChem CID66904612
Molecular FormulaC22H38N6
Molecular Weight386.59 g/mol
Exact Mass386.32
IUPAC Name4-(azepan-1-yl)-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine
SMILESCC(C)N1CCC(N2CCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1
InChIInChI=1S/C22H38N6/c1-18(2)26-15-9-20(10-16-26)28-14-8-19(17-28)24-22-23-11-7-21(25-22)27-12-5-3-4-6-13-27/h7,11,18-20H,3-6,8-10,12-17H2,1-2H3,(H,23,24,25)
InChIKeyXTMCSRPFVDTUKY-UHFFFAOYSA-N
XLogP3.22
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.59
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(azepan-1-yl)-N-(1-cyclooctylpyrrolidin-3-yl)pyrimidin-2-amine
CID 66904117
4-(azepan-1-yl)-N-[1-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 66903453
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
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 66903088
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-2-propylpentan-1-one
CID 66904157
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
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-(1-propylpiperidin-4-yl)azepan-3-amine
CID 66903567
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 66904690
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-methylpentan-1-one
CID 66903475
4-(azepan-1-yl)-N-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine
CID 66904718

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine (CID 66904612) is 4-(azepan-1-yl)-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine is CC(C)N1CCC(N2CCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1.
What is the InChIKey of 4-(azepan-1-yl)-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine?
The InChIKey is XTMCSRPFVDTUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6/c1-18(2)26-15-9-20(10-16-26)28-14-8-19(17-28)24-22-23-11-7-21(25-22)27-12-5-3-4-6-13-27/h7,11,18-20H,3-6,8-10,12-17H2,1-2H3,(H,23,24,25).
What are the key properties of 4-(azepan-1-yl)-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine has a molecular weight of 386.59 g/mol, XLogP of 3.22, 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-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 66904612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).