2-butyl-7-[5-(4,4-difluoropiperidin-1-yl)pentyl]-5H-cyclopenta[d]pyrimidin-4-amine

C21H32F2N4 — CID 159133572

IUPAC2-butyl-7-[5-(4,4-difluoropiperidin-1-yl)pentyl]-5H-cyclopenta[d]pyrimidin-4-amine
SMILESCCCCc1nc(N)c2c(n1)C(CCCCCN1CCC(F)(F)CC1)=CC2
InChIInChI=1S/C21H32F2N4/c1-2-3-8-18-25-19-16(9-10-17(19)20(24)26-18)7-5-4-6-13-27-14-11-21(22,23)12-15-27/h9H,2-8,10-15H2,1H3,(H2,24,25,26)
InChIKeyKHETUBODDHUDTR-UHFFFAOYSA-N
MW378.51 g/mol
LogP4.63
Rot. Bonds9

About 2-butyl-7-[5-(4,4-difluoropiperidin-1-yl)pentyl]-5H-cyclopenta[d]pyrimidin-4-amine

2-butyl-7-[5-(4,4-difluoropiperidin-1-yl)pentyl]-5H-cyclopenta[d]pyrimidin-4-amine (PubChem CID 159133572) has the molecular formula C21H32F2N4 and a molecular weight of 378.51 g/mol. Its IUPAC name is 2-butyl-7-[5-(4,4-difluoropiperidin-1-yl)pentyl]-5H-cyclopenta[d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-butyl-7-[5-(4,4-difluoropiperidin-1-yl)pentyl]-5H-cyclopenta[d]pyrimidin-4-amine
PubChem CID159133572
Molecular FormulaC21H32F2N4
Molecular Weight378.51 g/mol
Exact Mass378.26
IUPAC Name2-butyl-7-[5-(4,4-difluoropiperidin-1-yl)pentyl]-5H-cyclopenta[d]pyrimidin-4-amine
SMILESCCCCc1nc(N)c2c(n1)C(CCCCCN1CCC(F)(F)CC1)=CC2
InChIInChI=1S/C21H32F2N4/c1-2-3-8-18-25-19-16(9-10-17(19)20(24)26-18)7-5-4-6-13-27-14-11-21(22,23)12-15-27/h9H,2-8,10-15H2,1H3,(H2,24,25,26)
InChIKeyKHETUBODDHUDTR-UHFFFAOYSA-N
XLogP4.63
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Methylpiperidin-1-Yl)-6-[4-(Trifluoromethyl)phenyl]pyrimidin-2-Amine
CID 75815440
4-(4-Methylpiperazin-1-yl)-6-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 11267697
2-methyl-4-piperidin-1-yl-6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrimidine
CID 18763648
4-methyl-6-piperidin-1-yl-2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrimidine
CID 18763662
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(5-fluoro-4-methylcyclohexa-1,3-dien-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 68267180
4-(4,5-difluorocyclohexa-1,3-dien-1-yl)-2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 68267199
2-(4-fluoropiperidin-1-yl)-4-(4-methylcyclohexa-1,3-dien-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 68267453
2-Methyl-4-piperidin-1-yl-6-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyrimidine
CID 69565350
4-Methyl-6-piperidin-1-yl-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]pyrimidine
CID 69566754
2-N,5,6-trimethyl-2-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrimidine-2,4-diamine
CID 69831619
6-benzyl-2-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 71193037
4,5-Dimethyl-2-(trifluoromethyl)-7,8-dihydroquinazoline
CID 71220356

Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-[5-(4,4-difluoropiperidin-1-yl)pentyl]-5H-cyclopenta[d]pyrimidin-4-amine?
The IUPAC name of 2-butyl-7-[5-(4,4-difluoropiperidin-1-yl)pentyl]-5H-cyclopenta[d]pyrimidin-4-amine (CID 159133572) is 2-butyl-7-[5-(4,4-difluoropiperidin-1-yl)pentyl]-5H-cyclopenta[d]pyrimidin-4-amine.
What is the SMILES notation for 2-butyl-7-[5-(4,4-difluoropiperidin-1-yl)pentyl]-5H-cyclopenta[d]pyrimidin-4-amine?
The canonical SMILES for 2-butyl-7-[5-(4,4-difluoropiperidin-1-yl)pentyl]-5H-cyclopenta[d]pyrimidin-4-amine is CCCCc1nc(N)c2c(n1)C(CCCCCN1CCC(F)(F)CC1)=CC2.
What is the InChIKey of 2-butyl-7-[5-(4,4-difluoropiperidin-1-yl)pentyl]-5H-cyclopenta[d]pyrimidin-4-amine?
The InChIKey is KHETUBODDHUDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2N4/c1-2-3-8-18-25-19-16(9-10-17(19)20(24)26-18)7-5-4-6-13-27-14-11-21(22,23)12-15-27/h9H,2-8,10-15H2,1H3,(H2,24,25,26).
What are the key properties of 2-butyl-7-[5-(4,4-difluoropiperidin-1-yl)pentyl]-5H-cyclopenta[d]pyrimidin-4-amine?
2-butyl-7-[5-(4,4-difluoropiperidin-1-yl)pentyl]-5H-cyclopenta[d]pyrimidin-4-amine has a molecular weight of 378.51 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-[5-(4,4-difluoropiperidin-1-yl)pentyl]-5H-cyclopenta[d]pyrimidin-4-amine is sourced from PubChem (CID 159133572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).