N-[1-[2-ethenyl-1-[4-piperidin-4-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]-4-methylpyridin-1-ium-2-yl]-2-(1-methylpyrazol-4-yl)-6-piperidin-4-ylpyrimidin-4-amine

C40H47F3N13+ — CID 123880165

IUPACN-[1-[2-ethenyl-1-[4-piperidin-4-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]-4-methylpyridin-1-ium-2-yl]-2-(1-methylpyrazol-4-yl)-6-piperidin-4-ylpyrimidin-4-amine
SMILESC=CC1C([n+]2ccc(C)cc2Nc2cc(C3CCNCC3)nc(-c3cnn(C)c3)n2)CCN1c1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCNCC2)n1
InChIInChI=1S/C40H46F3N13/c1-4-32-33(11-18-56(32)39-49-31(27-7-14-45-15-8-27)22-35(53-39)50-34-20-29(9-16-46-34)40(41,42)43)55-17-10-25(2)19-37(55)51-36-21-30(26-5-12-44-13-6-26)48-38(52-36)28-23-47-54(3)24-28/h4,9-10,16-17,19-24,26-27,32-33,44-45H,1,5-8,11-15,18H2,2-3H3,(H,46,49,50,53)/p+1
InChIKeyZACPAMQOIDFYIR-UHFFFAOYSA-O
MW766.90 g/mol
LogP6.10
Rot. Bonds10

About N-[1-[2-ethenyl-1-[4-piperidin-4-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]-4-methylpyridin-1-ium-2-yl]-2-(1-methylpyrazol-4-yl)-6-piperidin-4-ylpyrimidin-4-amine

N-[1-[2-ethenyl-1-[4-piperidin-4-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]-4-methylpyridin-1-ium-2-yl]-2-(1-methylpyrazol-4-yl)-6-piperidin-4-ylpyrimidin-4-amine (PubChem CID 123880165) has the molecular formula C40H47F3N13+ and a molecular weight of 766.90 g/mol. Its IUPAC name is N-[1-[2-ethenyl-1-[4-piperidin-4-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]-4-methylpyridin-1-ium-2-yl]-2-(1-methylpyrazol-4-yl)-6-piperidin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[2-ethenyl-1-[4-piperidin-4-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]-4-methylpyridin-1-ium-2-yl]-2-(1-methylpyrazol-4-yl)-6-piperidin-4-ylpyrimidin-4-amine
PubChem CID123880165
Molecular FormulaC40H47F3N13+
Molecular Weight766.90 g/mol
Exact Mass766.40
IUPAC NameN-[1-[2-ethenyl-1-[4-piperidin-4-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]-4-methylpyridin-1-ium-2-yl]-2-(1-methylpyrazol-4-yl)-6-piperidin-4-ylpyrimidin-4-amine
SMILESC=CC1C([n+]2ccc(C)cc2Nc2cc(C3CCNCC3)nc(-c3cnn(C)c3)n2)CCN1c1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCNCC2)n1
InChIInChI=1S/C40H46F3N13/c1-4-32-33(11-18-56(32)39-49-31(27-7-14-45-15-8-27)22-35(53-39)50-34-20-29(9-16-46-34)40(41,42)43)55-17-10-25(2)19-37(55)51-36-21-30(26-5-12-44-13-6-26)48-38(52-36)28-23-47-54(3)24-28/h4,9-10,16-17,19-24,26-27,32-33,44-45H,1,5-8,11-15,18H2,2-3H3,(H,46,49,50,53)/p+1
InChIKeyZACPAMQOIDFYIR-UHFFFAOYSA-O
XLogP6.10
TPSA137.51 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.90
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[1-[2-ethenyl-1-[4-piperidin-4-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]-4-methylpyridin-1-ium-2-yl]-2-(1-methylpyrazol-4-yl)-6-piperidin-4-ylpyrimidin-4-amine with MolForge

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Related Compounds

1-{6-[(3r)-4,4-Difluoropiperidin-3-Yl]pyridin-2-Yl}-6-(6-Methylpyrazin-2-Yl)-1h-Pyrazolo[4,3-C]pyridine
CID 89914568
1-[(4-aminocyclohexyl)methyl]-N-(3-phenylpropyl)-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 68212505
9-ethyl-N-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine
CID 118578642
US9670208, Example 115
CID 118216704
4-(1-ethyl-3-pyridin-3-yl-pyrazol-4-yl)-~{N}-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 142395406
2-(3,3-difluoropyrrolidin-1-yl)-6-phenyl-7-(4-((4-(5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl)piperidin-1-yl)methyl)phenyl)pyrido[2,3-d]pyrimidine
CID 11643074
3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-6-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224162
3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-6-(pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224368
3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-N-(pyridin-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 24824518
N-piperidin-4-yl-6-[6-(1H-pyrazol-5-yl)imidazo[1,2-a]pyridin-3-yl]pyridin-2-amine
CID 44448970
6-[6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]-N-piperidin-4-ylpyridin-2-amine
CID 44448973
N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-[5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-2-amine
CID 49840306

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-ethenyl-1-[4-piperidin-4-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]-4-methylpyridin-1-ium-2-yl]-2-(1-methylpyrazol-4-yl)-6-piperidin-4-ylpyrimidin-4-amine?
The IUPAC name of N-[1-[2-ethenyl-1-[4-piperidin-4-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]-4-methylpyridin-1-ium-2-yl]-2-(1-methylpyrazol-4-yl)-6-piperidin-4-ylpyrimidin-4-amine (CID 123880165) is N-[1-[2-ethenyl-1-[4-piperidin-4-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]-4-methylpyridin-1-ium-2-yl]-2-(1-methylpyrazol-4-yl)-6-piperidin-4-ylpyrimidin-4-amine.
What is the SMILES notation for N-[1-[2-ethenyl-1-[4-piperidin-4-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]-4-methylpyridin-1-ium-2-yl]-2-(1-methylpyrazol-4-yl)-6-piperidin-4-ylpyrimidin-4-amine?
The canonical SMILES for N-[1-[2-ethenyl-1-[4-piperidin-4-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]-4-methylpyridin-1-ium-2-yl]-2-(1-methylpyrazol-4-yl)-6-piperidin-4-ylpyrimidin-4-amine is C=CC1C([n+]2ccc(C)cc2Nc2cc(C3CCNCC3)nc(-c3cnn(C)c3)n2)CCN1c1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCNCC2)n1.
What is the InChIKey of N-[1-[2-ethenyl-1-[4-piperidin-4-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]-4-methylpyridin-1-ium-2-yl]-2-(1-methylpyrazol-4-yl)-6-piperidin-4-ylpyrimidin-4-amine?
The InChIKey is ZACPAMQOIDFYIR-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H46F3N13/c1-4-32-33(11-18-56(32)39-49-31(27-7-14-45-15-8-27)22-35(53-39)50-34-20-29(9-16-46-34)40(41,42)43)55-17-10-25(2)19-37(55)51-36-21-30(26-5-12-44-13-6-26)48-38(52-36)28-23-47-54(3)24-28/h4,9-10,16-17,19-24,26-27,32-33,44-45H,1,5-8,11-15,18H2,2-3H3,(H,46,49,50,53)/p+1.
What are the key properties of N-[1-[2-ethenyl-1-[4-piperidin-4-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]-4-methylpyridin-1-ium-2-yl]-2-(1-methylpyrazol-4-yl)-6-piperidin-4-ylpyrimidin-4-amine?
N-[1-[2-ethenyl-1-[4-piperidin-4-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]-4-methylpyridin-1-ium-2-yl]-2-(1-methylpyrazol-4-yl)-6-piperidin-4-ylpyrimidin-4-amine has a molecular weight of 766.90 g/mol, XLogP of 6.10, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-ethenyl-1-[4-piperidin-4-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-2-yl]pyrrolidin-3-yl]-4-methylpyridin-1-ium-2-yl]-2-(1-methylpyrazol-4-yl)-6-piperidin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 123880165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).