1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-2-propylpentan-1-one

C27H46N6O — CID 66904157

IUPAC1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)N1CCC(N2CCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1
InChIInChI=1S/C27H46N6O/c1-3-9-22(10-4-2)26(34)32-19-13-24(14-20-32)33-18-12-23(21-33)29-27-28-15-11-25(30-27)31-16-7-5-6-8-17-31/h11,15,22-24H,3-10,12-14,16-21H2,1-2H3,(H,28,29,30)
InChIKeyPCVTUDCZMRMESR-UHFFFAOYSA-N
MW470.71 g/mol
LogP4.55
Rot. Bonds9

About 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-2-propylpentan-1-one

1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-2-propylpentan-1-one (PubChem CID 66904157) has the molecular formula C27H46N6O and a molecular weight of 470.71 g/mol. Its IUPAC name is 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-2-propylpentan-1-one.

Molecular Properties

Compound Name1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-2-propylpentan-1-one
PubChem CID66904157
Molecular FormulaC27H46N6O
Molecular Weight470.71 g/mol
Exact Mass470.37
IUPAC Name1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)N1CCC(N2CCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1
InChIInChI=1S/C27H46N6O/c1-3-9-22(10-4-2)26(34)32-19-13-24(14-20-32)33-18-12-23(21-33)29-27-28-15-11-25(30-27)31-16-7-5-6-8-17-31/h11,15,22-24H,3-10,12-14,16-21H2,1-2H3,(H,28,29,30)
InChIKeyPCVTUDCZMRMESR-UHFFFAOYSA-N
XLogP4.55
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.71
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-2-propylpentan-1-one with MolForge

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Related Compounds

1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-2-methylpentan-1-one
CID 66903475
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]azepan-1-yl]piperidin-1-yl]propan-1-one
CID 66903973
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]pentan-1-one
CID 66903713
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 66904690
4-(azepan-1-yl)-N-(1-cyclooctylpyrrolidin-3-yl)pyrimidin-2-amine
CID 66904117
[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
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-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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-2-propylpentan-1-one?
The IUPAC name of 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-2-propylpentan-1-one (CID 66904157) is 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-2-propylpentan-1-one.
What is the SMILES notation for 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-2-propylpentan-1-one?
The canonical SMILES for 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-2-propylpentan-1-one is CCCC(CCC)C(=O)N1CCC(N2CCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1.
What is the InChIKey of 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-2-propylpentan-1-one?
The InChIKey is PCVTUDCZMRMESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N6O/c1-3-9-22(10-4-2)26(34)32-19-13-24(14-20-32)33-18-12-23(21-33)29-27-28-15-11-25(30-27)31-16-7-5-6-8-17-31/h11,15,22-24H,3-10,12-14,16-21H2,1-2H3,(H,28,29,30).
What are the key properties of 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-2-propylpentan-1-one?
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-2-propylpentan-1-one has a molecular weight of 470.71 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-2-propylpentan-1-one is sourced from PubChem (CID 66904157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).