N-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid

C27H30F3N7O3 — CID 53312967

IUPACN-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Nc1ccc(N(C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N7O.C2HF3O2/c1-4-24(33)27-19-5-9-21(10-6-19)31(3)23-13-14-26-25(29-23)28-20-7-11-22(12-8-20)32-17-15-30(2)16-18-32;3-2(4,5)1(6)7/h4-14H,1,15-18H2,2-3H3,(H,27,33)(H,26,28,29);(H,6,7)
InChIKeyRKUBBVKEUJSYAL-UHFFFAOYSA-N
MW557.58 g/mol
LogP4.50
Rot. Bonds7

About N-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid

N-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 53312967) has the molecular formula C27H30F3N7O3 and a molecular weight of 557.58 g/mol. Its IUPAC name is N-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
PubChem CID53312967
Molecular FormulaC27H30F3N7O3
Molecular Weight557.58 g/mol
Exact Mass557.24
IUPAC NameN-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)Nc1ccc(N(C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N7O.C2HF3O2/c1-4-24(33)27-19-5-9-21(10-6-19)31(3)23-13-14-26-25(29-23)28-20-7-11-22(12-8-20)32-17-15-30(2)16-18-32;3-2(4,5)1(6)7/h4-14H,1,15-18H2,2-3H3,(H,27,33)(H,26,28,29);(H,6,7)
InChIKeyRKUBBVKEUJSYAL-UHFFFAOYSA-N
XLogP4.50
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.58
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid (CID 53312967) is N-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid is C=CC(=O)Nc1ccc(N(C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The InChIKey is RKUBBVKEUJSYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O.C2HF3O2/c1-4-24(33)27-19-5-9-21(10-6-19)31(3)23-13-14-26-25(29-23)28-20-7-11-22(12-8-20)32-17-15-30(2)16-18-32;3-2(4,5)1(6)7/h4-14H,1,15-18H2,2-3H3,(H,27,33)(H,26,28,29);(H,6,7).
What are the key properties of N-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
N-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 557.58 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[methyl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53312967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).