1-[4-(4-aminopiperidin-1-yl)butyl]-4-[[4-[(3-aminopropylamino)methyl]-2-pyridinyl]amino]pyrimidin-2-one

C22H36N8O — CID 137414969

IUPAC1-[4-(4-aminopiperidin-1-yl)butyl]-4-[[4-[(3-aminopropylamino)methyl]-2-pyridinyl]amino]pyrimidin-2-one
SMILESNCCCNCc1ccnc(Nc2ccn(CCCCN3CCC(N)CC3)c(=O)n2)c1
InChIInChI=1S/C22H36N8O/c23-8-3-9-25-17-18-4-10-26-21(16-18)27-20-7-15-30(22(31)28-20)12-2-1-11-29-13-5-19(24)6-14-29/h4,7,10,15-16,19,25H,1-3,5-6,8-9,11-14,17,23-24H2,(H,26,27,28,31)
InChIKeyUBBMEINEYQATSL-UHFFFAOYSA-N
MW428.59 g/mol
LogP1.02
Rot. Bonds12

About 1-[4-(4-aminopiperidin-1-yl)butyl]-4-[[4-[(3-aminopropylamino)methyl]-2-pyridinyl]amino]pyrimidin-2-one

1-[4-(4-aminopiperidin-1-yl)butyl]-4-[[4-[(3-aminopropylamino)methyl]-2-pyridinyl]amino]pyrimidin-2-one (PubChem CID 137414969) has the molecular formula C22H36N8O and a molecular weight of 428.59 g/mol. Its IUPAC name is 1-[4-(4-aminopiperidin-1-yl)butyl]-4-[[4-[(3-aminopropylamino)methyl]-2-pyridinyl]amino]pyrimidin-2-one.

Molecular Properties

Compound Name1-[4-(4-aminopiperidin-1-yl)butyl]-4-[[4-[(3-aminopropylamino)methyl]-2-pyridinyl]amino]pyrimidin-2-one
PubChem CID137414969
Molecular FormulaC22H36N8O
Molecular Weight428.59 g/mol
Exact Mass428.30
IUPAC Name1-[4-(4-aminopiperidin-1-yl)butyl]-4-[[4-[(3-aminopropylamino)methyl]-2-pyridinyl]amino]pyrimidin-2-one
SMILESNCCCNCc1ccnc(Nc2ccn(CCCCN3CCC(N)CC3)c(=O)n2)c1
InChIInChI=1S/C22H36N8O/c23-8-3-9-25-17-18-4-10-26-21(16-18)27-20-7-15-30(22(31)28-20)12-2-1-11-29-13-5-19(24)6-14-29/h4,7,10,15-16,19,25H,1-3,5-6,8-9,11-14,17,23-24H2,(H,26,27,28,31)
InChIKeyUBBMEINEYQATSL-UHFFFAOYSA-N
XLogP1.02
TPSA127.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.59
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminopiperidin-1-yl)butyl]-4-[[4-[(3-aminopropylamino)methyl]-2-pyridinyl]amino]pyrimidin-2-one?
The IUPAC name of 1-[4-(4-aminopiperidin-1-yl)butyl]-4-[[4-[(3-aminopropylamino)methyl]-2-pyridinyl]amino]pyrimidin-2-one (CID 137414969) is 1-[4-(4-aminopiperidin-1-yl)butyl]-4-[[4-[(3-aminopropylamino)methyl]-2-pyridinyl]amino]pyrimidin-2-one.
What is the SMILES notation for 1-[4-(4-aminopiperidin-1-yl)butyl]-4-[[4-[(3-aminopropylamino)methyl]-2-pyridinyl]amino]pyrimidin-2-one?
The canonical SMILES for 1-[4-(4-aminopiperidin-1-yl)butyl]-4-[[4-[(3-aminopropylamino)methyl]-2-pyridinyl]amino]pyrimidin-2-one is NCCCNCc1ccnc(Nc2ccn(CCCCN3CCC(N)CC3)c(=O)n2)c1.
What is the InChIKey of 1-[4-(4-aminopiperidin-1-yl)butyl]-4-[[4-[(3-aminopropylamino)methyl]-2-pyridinyl]amino]pyrimidin-2-one?
The InChIKey is UBBMEINEYQATSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N8O/c23-8-3-9-25-17-18-4-10-26-21(16-18)27-20-7-15-30(22(31)28-20)12-2-1-11-29-13-5-19(24)6-14-29/h4,7,10,15-16,19,25H,1-3,5-6,8-9,11-14,17,23-24H2,(H,26,27,28,31).
What are the key properties of 1-[4-(4-aminopiperidin-1-yl)butyl]-4-[[4-[(3-aminopropylamino)methyl]-2-pyridinyl]amino]pyrimidin-2-one?
1-[4-(4-aminopiperidin-1-yl)butyl]-4-[[4-[(3-aminopropylamino)methyl]-2-pyridinyl]amino]pyrimidin-2-one has a molecular weight of 428.59 g/mol, XLogP of 1.02, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminopiperidin-1-yl)butyl]-4-[[4-[(3-aminopropylamino)methyl]-2-pyridinyl]amino]pyrimidin-2-one is sourced from PubChem (CID 137414969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).