2-(3-methylpiperazin-1-yl)-4-N-(4-methyl-2-pyridinyl)-6-(2-morpholin-4-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine

C25H36F3N9O2 — CID 143119024

IUPAC2-(3-methylpiperazin-1-yl)-4-N-(4-methyl-2-pyridinyl)-6-(2-morpholin-4-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
SMILES[H]/N=C(\CN1CCOCC1)c1nc(N2CCNC(C)C2)nc(Nc2cc(C)ccn2)c1NCCOCC(F)(F)F
InChIInChI=1S/C25H36F3N9O2/c1-17-3-4-31-20(13-17)33-23-22(32-6-10-39-16-25(26,27)28)21(19(29)15-36-8-11-38-12-9-36)34-24(35-23)37-7-5-30-18(2)14-37/h3-4,13,18,29-30,32H,5-12,14-16H2,1-2H3,(H,31,33,34,35)/b29-19+
InChIKeyYPMFUEBNILQWLA-VUTHCHCSSA-N
MW551.62 g/mol
LogP2.41
Rot. Bonds11

About 2-(3-methylpiperazin-1-yl)-4-N-(4-methyl-2-pyridinyl)-6-(2-morpholin-4-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine

2-(3-methylpiperazin-1-yl)-4-N-(4-methyl-2-pyridinyl)-6-(2-morpholin-4-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine (PubChem CID 143119024) has the molecular formula C25H36F3N9O2 and a molecular weight of 551.62 g/mol. Its IUPAC name is 2-(3-methylpiperazin-1-yl)-4-N-(4-methyl-2-pyridinyl)-6-(2-morpholin-4-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-(3-methylpiperazin-1-yl)-4-N-(4-methyl-2-pyridinyl)-6-(2-morpholin-4-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
PubChem CID143119024
Molecular FormulaC25H36F3N9O2
Molecular Weight551.62 g/mol
Exact Mass551.29
IUPAC Name2-(3-methylpiperazin-1-yl)-4-N-(4-methyl-2-pyridinyl)-6-(2-morpholin-4-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
SMILES[H]/N=C(\CN1CCOCC1)c1nc(N2CCNC(C)C2)nc(Nc2cc(C)ccn2)c1NCCOCC(F)(F)F
InChIInChI=1S/C25H36F3N9O2/c1-17-3-4-31-20(13-17)33-23-22(32-6-10-39-16-25(26,27)28)21(19(29)15-36-8-11-38-12-9-36)34-24(35-23)37-7-5-30-18(2)14-37/h3-4,13,18,29-30,32H,5-12,14-16H2,1-2H3,(H,31,33,34,35)/b29-19+
InChIKeyYPMFUEBNILQWLA-VUTHCHCSSA-N
XLogP2.41
TPSA123.55 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.62
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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 2-(3-methylpiperazin-1-yl)-4-N-(4-methyl-2-pyridinyl)-6-(2-morpholin-4-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine?
The IUPAC name of 2-(3-methylpiperazin-1-yl)-4-N-(4-methyl-2-pyridinyl)-6-(2-morpholin-4-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine (CID 143119024) is 2-(3-methylpiperazin-1-yl)-4-N-(4-methyl-2-pyridinyl)-6-(2-morpholin-4-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 2-(3-methylpiperazin-1-yl)-4-N-(4-methyl-2-pyridinyl)-6-(2-morpholin-4-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine?
The canonical SMILES for 2-(3-methylpiperazin-1-yl)-4-N-(4-methyl-2-pyridinyl)-6-(2-morpholin-4-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine is [H]/N=C(\CN1CCOCC1)c1nc(N2CCNC(C)C2)nc(Nc2cc(C)ccn2)c1NCCOCC(F)(F)F.
What is the InChIKey of 2-(3-methylpiperazin-1-yl)-4-N-(4-methyl-2-pyridinyl)-6-(2-morpholin-4-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine?
The InChIKey is YPMFUEBNILQWLA-VUTHCHCSSA-N. The full InChI is InChI=1S/C25H36F3N9O2/c1-17-3-4-31-20(13-17)33-23-22(32-6-10-39-16-25(26,27)28)21(19(29)15-36-8-11-38-12-9-36)34-24(35-23)37-7-5-30-18(2)14-37/h3-4,13,18,29-30,32H,5-12,14-16H2,1-2H3,(H,31,33,34,35)/b29-19+.
What are the key properties of 2-(3-methylpiperazin-1-yl)-4-N-(4-methyl-2-pyridinyl)-6-(2-morpholin-4-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine?
2-(3-methylpiperazin-1-yl)-4-N-(4-methyl-2-pyridinyl)-6-(2-morpholin-4-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine has a molecular weight of 551.62 g/mol, XLogP of 2.41, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpiperazin-1-yl)-4-N-(4-methyl-2-pyridinyl)-6-(2-morpholin-4-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 143119024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).