[2-(4-hydroxypiperidin-1-yl)-1-[2-piperazin-1-yl-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]ethylidene]azanium

C23H34F3N10O2+ — CID 143119025

IUPAC[2-(4-hydroxypiperidin-1-yl)-1-[2-piperazin-1-yl-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]ethylidene]azanium
SMILES[NH2+]=C(CN1CCC(O)CC1)c1nc(N2CCNCC2)nc(Nc2ccncn2)c1NCCOCC(F)(F)F
InChIInChI=1S/C23H33F3N10O2/c24-23(25,26)14-38-12-7-30-20-19(17(27)13-35-8-2-16(37)3-9-35)33-22(36-10-5-28-6-11-36)34-21(20)32-18-1-4-29-15-31-18/h1,4,15-16,27-28,30,37H,2-3,5-14H2,(H,29,31,32,33,34)/p+1
InChIKeyNSZTZPLDRITFHB-UHFFFAOYSA-O
MW539.59 g/mol
LogP-0.58
Rot. Bonds11

About [2-(4-hydroxypiperidin-1-yl)-1-[2-piperazin-1-yl-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]ethylidene]azanium

[2-(4-hydroxypiperidin-1-yl)-1-[2-piperazin-1-yl-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]ethylidene]azanium (PubChem CID 143119025) has the molecular formula C23H34F3N10O2+ and a molecular weight of 539.59 g/mol. Its IUPAC name is [2-(4-hydroxypiperidin-1-yl)-1-[2-piperazin-1-yl-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]ethylidene]azanium.

Molecular Properties

Compound Name[2-(4-hydroxypiperidin-1-yl)-1-[2-piperazin-1-yl-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]ethylidene]azanium
PubChem CID143119025
Molecular FormulaC23H34F3N10O2+
Molecular Weight539.59 g/mol
Exact Mass539.28
IUPAC Name[2-(4-hydroxypiperidin-1-yl)-1-[2-piperazin-1-yl-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]ethylidene]azanium
SMILES[NH2+]=C(CN1CCC(O)CC1)c1nc(N2CCNCC2)nc(Nc2ccncn2)c1NCCOCC(F)(F)F
InChIInChI=1S/C23H33F3N10O2/c24-23(25,26)14-38-12-7-30-20-19(17(27)13-35-8-2-16(37)3-9-35)33-22(36-10-5-28-6-11-36)34-21(20)32-18-1-4-29-15-31-18/h1,4,15-16,27-28,30,37H,2-3,5-14H2,(H,29,31,32,33,34)/p+1
InChIKeyNSZTZPLDRITFHB-UHFFFAOYSA-O
XLogP-0.58
TPSA149.18 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 5-0.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-(4-hydroxypiperidin-1-yl)-1-[2-piperazin-1-yl-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]ethylidene]azanium with MolForge

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Related Compounds

2-chloro-6-propanimidoyl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
CID 88276852
2-chloro-6-ethanimidoyl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
CID 88276976
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
5-N-(2-ethoxyethyl)-2-piperazin-1-yl-4-N-pyrimidin-4-yl-6-[2-(2,2,2-trifluoroethylamino)ethanimidoyl]pyrimidine-4,5-diamine
CID 143119011
6-(2-morpholin-4-ylethanimidoyl)-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
CID 143119017
6-[2-[ethyl(methyl)amino]ethanimidoyl]-2-piperazin-1-yl-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
CID 143119018
[1-[2-(4,7-Diazaspiro[2.5]octan-7-yl)-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]-2-piperidin-1-ylethylidene]azanium
CID 143119022
2-(3-methylpiperazin-1-yl)-4-N-(4-methylpyridin-2-yl)-6-(2-morpholin-4-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
CID 143119024
2-piperazin-1-yl-6-(2-piperazin-1-ylethanimidoyl)-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
CID 143119029
2-[(3R)-3-methylpiperazin-1-yl]-4-N-pyrimidin-4-yl-6-(2-thiomorpholin-4-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
CID 143119030
2-[(3R)-3-methylpiperazin-1-yl]-6-[2-(4-methylpiperazin-1-yl)ethanimidoyl]-4-N-pyrimidin-4-yl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
CID 143119035
2-piperazin-1-yl-4-N-pyrimidin-4-yl-6-(2-pyrrolidin-1-ylethanimidoyl)-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
CID 143119039

Frequently Asked Questions

What is the IUPAC name of [2-(4-hydroxypiperidin-1-yl)-1-[2-piperazin-1-yl-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]ethylidene]azanium?
The IUPAC name of [2-(4-hydroxypiperidin-1-yl)-1-[2-piperazin-1-yl-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]ethylidene]azanium (CID 143119025) is [2-(4-hydroxypiperidin-1-yl)-1-[2-piperazin-1-yl-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]ethylidene]azanium.
What is the SMILES notation for [2-(4-hydroxypiperidin-1-yl)-1-[2-piperazin-1-yl-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]ethylidene]azanium?
The canonical SMILES for [2-(4-hydroxypiperidin-1-yl)-1-[2-piperazin-1-yl-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]ethylidene]azanium is [NH2+]=C(CN1CCC(O)CC1)c1nc(N2CCNCC2)nc(Nc2ccncn2)c1NCCOCC(F)(F)F.
What is the InChIKey of [2-(4-hydroxypiperidin-1-yl)-1-[2-piperazin-1-yl-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]ethylidene]azanium?
The InChIKey is NSZTZPLDRITFHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H33F3N10O2/c24-23(25,26)14-38-12-7-30-20-19(17(27)13-35-8-2-16(37)3-9-35)33-22(36-10-5-28-6-11-36)34-21(20)32-18-1-4-29-15-31-18/h1,4,15-16,27-28,30,37H,2-3,5-14H2,(H,29,31,32,33,34)/p+1.
What are the key properties of [2-(4-hydroxypiperidin-1-yl)-1-[2-piperazin-1-yl-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]ethylidene]azanium?
[2-(4-hydroxypiperidin-1-yl)-1-[2-piperazin-1-yl-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]ethylidene]azanium has a molecular weight of 539.59 g/mol, XLogP of -0.58, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hydroxypiperidin-1-yl)-1-[2-piperazin-1-yl-6-(pyrimidin-4-ylamino)-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyrimidin-4-yl]ethylidene]azanium is sourced from PubChem (CID 143119025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).