N-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C26H26ClF3N6O3 — CID 56599292

IUPACN-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCC(N)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25ClN6O.C2HF3O2/c1-32-22-12-16(31-10-8-15(26)9-11-31)6-7-21(22)29-24-28-14-19(25)23(30-24)18-13-27-20-5-3-2-4-17(18)20;3-2(4,5)1(6)7/h2-7,12-15,27H,8-11,26H2,1H3,(H,28,29,30);(H,6,7)
InChIKeyACXFEOPSMKTHGV-UHFFFAOYSA-N
MW562.98 g/mol
LogP5.59
Rot. Bonds5

About N-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 56599292) has the molecular formula C26H26ClF3N6O3 and a molecular weight of 562.98 g/mol. Its IUPAC name is N-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID56599292
Molecular FormulaC26H26ClF3N6O3
Molecular Weight562.98 g/mol
Exact Mass562.17
IUPAC NameN-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CCC(N)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25ClN6O.C2HF3O2/c1-32-22-12-16(31-10-8-15(26)9-11-31)6-7-21(22)29-24-28-14-19(25)23(30-24)18-13-27-20-5-3-2-4-17(18)20;3-2(4,5)1(6)7/h2-7,12-15,27H,8-11,26H2,1H3,(H,28,29,30);(H,6,7)
InChIKeyACXFEOPSMKTHGV-UHFFFAOYSA-N
XLogP5.59
TPSA129.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.98
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-4-(1H-indol-3-yl)-N-[2-methoxy-4-[4-(methylsulfonimidoyl)piperidin-1-yl]phenyl]pyrimidin-2-amine
CID 156804692
5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine
CID 156804771
3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-methoxy-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine
CID 73292722
5-chloro-4-(7-fluoro-1H-indol-3-yl)-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-methoxyphenyl]pyrimidin-2-amine
CID 156804685
3-[2-[2-[3-[[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-methylamino]-3-oxopropoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]propanamide
CID 155163950
N-[1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-methylhexanamide
CID 161283177
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-2-methoxyphenyl]-5-chloro-4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-amine
CID 59291184
N-[4-(4-amino-1-oxo-1λ5-phosphinan-1-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine
CID 58071452
3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-methoxy-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzene-1,3-diamine
CID 86677231
2-N-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-N-[2-[methyl(methylsulfanyl)amino]phenyl]pyrimidine-2,4-diamine
CID 166947576
5-chloro-N-[2-(cyclopropylmethoxy)-4-(cyclopropylsulfonimidoyl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine
CID 156804695
1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-N-pyridin-2-ylbenzene-1,2-diamine
CID 156804730

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 56599292) is N-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid is COc1cc(N2CCC(N)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is ACXFEOPSMKTHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O.C2HF3O2/c1-32-22-12-16(31-10-8-15(26)9-11-31)6-7-21(22)29-24-28-14-19(25)23(30-24)18-13-27-20-5-3-2-4-17(18)20;3-2(4,5)1(6)7/h2-7,12-15,27H,8-11,26H2,1H3,(H,28,29,30);(H,6,7).
What are the key properties of N-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 562.98 g/mol, XLogP of 5.59, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56599292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).