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

C22H38N6O2S — CID 66903453

IUPAC4-(azepan-1-yl)-N-[1-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine
SMILESCC(C)S(=O)(=O)N1CCC(N2CCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1
InChIInChI=1S/C22H38N6O2S/c1-18(2)31(29,30)28-15-9-20(10-16-28)27-14-8-19(17-27)24-22-23-11-7-21(25-22)26-12-5-3-4-6-13-26/h7,11,18-20H,3-6,8-10,12-17H2,1-2H3,(H,23,24,25)
InChIKeyJRXJVHJHKRHTPI-UHFFFAOYSA-N
MW450.65 g/mol
LogP2.55
Rot. Bonds6

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

4-(azepan-1-yl)-N-[1-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine (PubChem CID 66903453) has the molecular formula C22H38N6O2S and a molecular weight of 450.65 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[1-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[1-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine
PubChem CID66903453
Molecular FormulaC22H38N6O2S
Molecular Weight450.65 g/mol
Exact Mass450.28
IUPAC Name4-(azepan-1-yl)-N-[1-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine
SMILESCC(C)S(=O)(=O)N1CCC(N2CCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1
InChIInChI=1S/C22H38N6O2S/c1-18(2)31(29,30)28-15-9-20(10-16-28)27-14-8-19(17-27)24-22-23-11-7-21(25-22)26-12-5-3-4-6-13-26/h7,11,18-20H,3-6,8-10,12-17H2,1-2H3,(H,23,24,25)
InChIKeyJRXJVHJHKRHTPI-UHFFFAOYSA-N
XLogP2.55
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.65
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-cyclooctylpyrrolidin-3-yl)pyrimidin-2-amine
CID 66904117
4-(azepan-1-yl)-N-[1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine
CID 66904718
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 66903088
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]-2-propylpentan-1-one
CID 66904157
4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine
CID 66903290
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 66904690
4-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]sulfonylbenzonitrile
CID 66903974
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

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[1-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[1-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine (CID 66903453) is 4-(azepan-1-yl)-N-[1-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[1-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[1-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine is CC(C)S(=O)(=O)N1CCC(N2CCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1.
What is the InChIKey of 4-(azepan-1-yl)-N-[1-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine?
The InChIKey is JRXJVHJHKRHTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O2S/c1-18(2)31(29,30)28-15-9-20(10-16-28)27-14-8-19(17-27)24-22-23-11-7-21(25-22)26-12-5-3-4-6-13-26/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-ylsulfonylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[1-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine has a molecular weight of 450.65 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[1-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 66903453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).