6-[N-methyl-C-(piperazin-1-ylmethyl)carbonimidoyl]-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine

C23H34F3N11O — CID 89218042

IUPAC6-[N-methyl-C-(piperazin-1-ylmethyl)carbonimidoyl]-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
SMILESC/N=C(\CN1CCNCC1)c1nc(N2CCNCC2)nc(Nc2ccncn2)c1NCCOCC(F)(F)F
InChIInChI=1S/C23H34F3N11O/c1-27-17(14-36-9-4-28-5-10-36)19-20(31-8-13-38-15-23(24,25)26)21(33-18-2-3-30-16-32-18)35-22(34-19)37-11-6-29-7-12-37/h2-3,16,28-29,31H,4-15H2,1H3,(H,30,32,33,34,35)/b27-17+
InChIKeyBHXNYPUBYHVLGB-WPWMEQJKSA-N
MW537.60 g/mol
LogP0.73
Rot. Bonds11

About 6-[N-methyl-C-(piperazin-1-ylmethyl)carbonimidoyl]-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine

6-[N-methyl-C-(piperazin-1-ylmethyl)carbonimidoyl]-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine (PubChem CID 89218042) has the molecular formula C23H34F3N11O and a molecular weight of 537.60 g/mol. Its IUPAC name is 6-[N-methyl-C-(piperazin-1-ylmethyl)carbonimidoyl]-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-[N-methyl-C-(piperazin-1-ylmethyl)carbonimidoyl]-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
PubChem CID89218042
Molecular FormulaC23H34F3N11O
Molecular Weight537.60 g/mol
Exact Mass537.29
IUPAC Name6-[N-methyl-C-(piperazin-1-ylmethyl)carbonimidoyl]-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
SMILESC/N=C(\CN1CCNCC1)c1nc(N2CCNCC2)nc(Nc2ccncn2)c1NCCOCC(F)(F)F
InChIInChI=1S/C23H34F3N11O/c1-27-17(14-36-9-4-28-5-10-36)19-20(31-8-13-38-15-23(24,25)26)21(33-18-2-3-30-16-32-18)35-22(34-19)37-11-6-29-7-12-37/h2-3,16,28-29,31H,4-15H2,1H3,(H,30,32,33,34,35)/b27-17+
InChIKeyBHXNYPUBYHVLGB-WPWMEQJKSA-N
XLogP0.73
TPSA127.75 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.60
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[N-methyl-C-(piperazin-1-ylmethyl)carbonimidoyl]-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine?
The IUPAC name of 6-[N-methyl-C-(piperazin-1-ylmethyl)carbonimidoyl]-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine (CID 89218042) is 6-[N-methyl-C-(piperazin-1-ylmethyl)carbonimidoyl]-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 6-[N-methyl-C-(piperazin-1-ylmethyl)carbonimidoyl]-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine?
The canonical SMILES for 6-[N-methyl-C-(piperazin-1-ylmethyl)carbonimidoyl]-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine is C/N=C(\CN1CCNCC1)c1nc(N2CCNCC2)nc(Nc2ccncn2)c1NCCOCC(F)(F)F.
What is the InChIKey of 6-[N-methyl-C-(piperazin-1-ylmethyl)carbonimidoyl]-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine?
The InChIKey is BHXNYPUBYHVLGB-WPWMEQJKSA-N. The full InChI is InChI=1S/C23H34F3N11O/c1-27-17(14-36-9-4-28-5-10-36)19-20(31-8-13-38-15-23(24,25)26)21(33-18-2-3-30-16-32-18)35-22(34-19)37-11-6-29-7-12-37/h2-3,16,28-29,31H,4-15H2,1H3,(H,30,32,33,34,35)/b27-17+.
What are the key properties of 6-[N-methyl-C-(piperazin-1-ylmethyl)carbonimidoyl]-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine?
6-[N-methyl-C-(piperazin-1-ylmethyl)carbonimidoyl]-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine has a molecular weight of 537.60 g/mol, XLogP of 0.73, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[N-methyl-C-(piperazin-1-ylmethyl)carbonimidoyl]-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 89218042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).