N-butan-2-yl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-amine

C19H31N7 — CID 14726867

IUPACN-butan-2-yl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-amine
SMILESCCC(C)Nc1cnn(CCCCN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C19H31N7/c1-3-17(2)23-18-15-22-26(16-18)10-5-4-9-24-11-13-25(14-12-24)19-20-7-6-8-21-19/h6-8,15-17,23H,3-5,9-14H2,1-2H3
InChIKeyNTDNRPNORCEPQE-UHFFFAOYSA-N
MW357.51 g/mol
LogP2.49
Rot. Bonds9

About N-butan-2-yl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-amine

N-butan-2-yl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-amine (PubChem CID 14726867) has the molecular formula C19H31N7 and a molecular weight of 357.51 g/mol. Its IUPAC name is N-butan-2-yl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-amine.

Molecular Properties

Compound NameN-butan-2-yl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-amine
PubChem CID14726867
Molecular FormulaC19H31N7
Molecular Weight357.51 g/mol
Exact Mass357.26
IUPAC NameN-butan-2-yl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-amine
SMILESCCC(C)Nc1cnn(CCCCN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C19H31N7/c1-3-17(2)23-18-15-22-26(16-18)10-5-4-9-24-11-13-25(14-12-24)19-20-7-6-8-21-19/h6-8,15-17,23H,3-5,9-14H2,1-2H3
InChIKeyNTDNRPNORCEPQE-UHFFFAOYSA-N
XLogP2.49
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.51
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-butan-2-yl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-amine?
The IUPAC name of N-butan-2-yl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-amine (CID 14726867) is N-butan-2-yl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-amine.
What is the SMILES notation for N-butan-2-yl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-amine?
The canonical SMILES for N-butan-2-yl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-amine is CCC(C)Nc1cnn(CCCCN2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of N-butan-2-yl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-amine?
The InChIKey is NTDNRPNORCEPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7/c1-3-17(2)23-18-15-22-26(16-18)10-5-4-9-24-11-13-25(14-12-24)19-20-7-6-8-21-19/h6-8,15-17,23H,3-5,9-14H2,1-2H3.
What are the key properties of N-butan-2-yl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-amine?
N-butan-2-yl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-amine has a molecular weight of 357.51 g/mol, XLogP of 2.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyrazol-4-amine is sourced from PubChem (CID 14726867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).