3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide

C27H34F3N9OS — CID 25073067

IUPAC3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCc1cc(Nc2cc(N3CCC(N4CCN(C)CC4)CC3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C27H34F3N9OS/c1-18-15-23(36-35-18)32-22-16-24(39-9-7-20(8-10-39)38-13-11-37(2)12-14-38)34-26(33-22)41-21-5-3-19(4-6-21)31-25(40)17-27(28,29)30/h3-6,15-16,20H,7-14,17H2,1-2H3,(H,31,40)(H2,32,33,34,35,36)
InChIKeyOVJLQVUWAFEWRE-UHFFFAOYSA-N
MW589.69 g/mol
LogP4.51
Rot. Bonds8

About 3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide

3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 25073067) has the molecular formula C27H34F3N9OS and a molecular weight of 589.69 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
PubChem CID25073067
Molecular FormulaC27H34F3N9OS
Molecular Weight589.69 g/mol
Exact Mass589.26
IUPAC Name3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCc1cc(Nc2cc(N3CCC(N4CCN(C)CC4)CC3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1
InChIInChI=1S/C27H34F3N9OS/c1-18-15-23(36-35-18)32-22-16-24(39-9-7-20(8-10-39)38-13-11-37(2)12-14-38)34-26(33-22)41-21-5-3-19(4-6-21)31-25(40)17-27(28,29)30/h3-6,15-16,20H,7-14,17H2,1-2H3,(H,31,40)(H2,32,33,34,35,36)
InChIKeyOVJLQVUWAFEWRE-UHFFFAOYSA-N
XLogP4.51
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.69
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 25073067) is 3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is Cc1cc(Nc2cc(N3CCC(N4CCN(C)CC4)CC3)nc(Sc3ccc(NC(=O)CC(F)(F)F)cc3)n2)n[nH]1.
What is the InChIKey of 3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The InChIKey is OVJLQVUWAFEWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N9OS/c1-18-15-23(36-35-18)32-22-16-24(39-9-7-20(8-10-39)38-13-11-37(2)12-14-38)34-26(33-22)41-21-5-3-19(4-6-21)31-25(40)17-27(28,29)30/h3-6,15-16,20H,7-14,17H2,1-2H3,(H,31,40)(H2,32,33,34,35,36).
What are the key properties of 3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide?
3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 589.69 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[4-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 25073067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).