4-N-[6-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C23H30F6N8O2 — CID 175858909

IUPAC4-N-[6-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCc1nc(Nc2nc(N[C@H]3CCCNC3)ncc2C(F)(F)F)ccc1N1CCN(C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29F3N8.C2HF3O2/c1-14-17(32-10-8-31(2)9-11-32)5-6-18(27-14)29-19-16(21(22,23)24)13-26-20(30-19)28-15-4-3-7-25-12-15;3-2(4,5)1(6)7/h5-6,13,15,25H,3-4,7-12H2,1-2H3,(H2,26,27,28,29,30);(H,6,7)/t15-;/m0./s1
InChIKeyQZJKBVZBCGTBTJ-RSAXXLAASA-N
MW564.54 g/mol
LogP3.49
Rot. Bonds5

About 4-N-[6-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

4-N-[6-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 175858909) has the molecular formula C23H30F6N8O2 and a molecular weight of 564.54 g/mol. Its IUPAC name is 4-N-[6-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-N-[6-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID175858909
Molecular FormulaC23H30F6N8O2
Molecular Weight564.54 g/mol
Exact Mass564.24
IUPAC Name4-N-[6-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCc1nc(Nc2nc(N[C@H]3CCCNC3)ncc2C(F)(F)F)ccc1N1CCN(C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29F3N8.C2HF3O2/c1-14-17(32-10-8-31(2)9-11-32)5-6-18(27-14)29-19-16(21(22,23)24)13-26-20(30-19)28-15-4-3-7-25-12-15;3-2(4,5)1(6)7/h5-6,13,15,25H,3-4,7-12H2,1-2H3,(H2,26,27,28,29,30);(H,6,7)/t15-;/m0./s1
InChIKeyQZJKBVZBCGTBTJ-RSAXXLAASA-N
XLogP3.49
TPSA118.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.54
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-N-[6-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[6-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-N-[6-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 175858909) is 4-N-[6-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-N-[6-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-N-[6-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is Cc1nc(Nc2nc(N[C@H]3CCCNC3)ncc2C(F)(F)F)ccc1N1CCN(C)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-N-[6-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is QZJKBVZBCGTBTJ-RSAXXLAASA-N. The full InChI is InChI=1S/C21H29F3N8.C2HF3O2/c1-14-17(32-10-8-31(2)9-11-32)5-6-18(27-14)29-19-16(21(22,23)24)13-26-20(30-19)28-15-4-3-7-25-12-15;3-2(4,5)1(6)7/h5-6,13,15,25H,3-4,7-12H2,1-2H3,(H2,26,27,28,29,30);(H,6,7)/t15-;/m0./s1.
What are the key properties of 4-N-[6-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?
4-N-[6-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 564.54 g/mol, XLogP of 3.49, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[6-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175858909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).