N-[3-[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

C39H40F3N7O4 — CID 170902033

IUPACN-[3-[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2cc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIInChI=1S/C39H40F3N7O4/c1-3-52-34-22-30(48-16-14-47(2)15-17-48)12-13-33(34)45-38-43-23-27-21-32(37(51)49(35(27)46-38)24-31-11-6-18-53-31)25-7-5-10-29(20-25)44-36(50)26-8-4-9-28(19-26)39(40,41)42/h4-5,7-10,12-13,19-23,31H,3,6,11,14-18,24H2,1-2H3,(H,44,50)(H,43,45,46)/t31-/m1/s1
InChIKeyRONKBVWJPIOCJX-WJOKGBTCSA-N
MW727.79 g/mol
LogP6.80
Rot. Bonds10

About N-[3-[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 170902033) has the molecular formula C39H40F3N7O4 and a molecular weight of 727.79 g/mol. Its IUPAC name is N-[3-[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID170902033
Molecular FormulaC39H40F3N7O4
Molecular Weight727.79 g/mol
Exact Mass727.31
IUPAC NameN-[3-[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2cc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIInChI=1S/C39H40F3N7O4/c1-3-52-34-22-30(48-16-14-47(2)15-17-48)12-13-33(34)45-38-43-23-27-21-32(37(51)49(35(27)46-38)24-31-11-6-18-53-31)25-7-5-10-29(20-25)44-36(50)26-8-4-9-28(19-26)39(40,41)42/h4-5,7-10,12-13,19-23,31H,3,6,11,14-18,24H2,1-2H3,(H,44,50)(H,43,45,46)/t31-/m1/s1
InChIKeyRONKBVWJPIOCJX-WJOKGBTCSA-N
XLogP6.80
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.79
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 170902033) is N-[3-[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is CCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2cc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)c(=O)n(C[C@H]3CCCO3)c2n1.
What is the InChIKey of N-[3-[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is RONKBVWJPIOCJX-WJOKGBTCSA-N. The full InChI is InChI=1S/C39H40F3N7O4/c1-3-52-34-22-30(48-16-14-47(2)15-17-48)12-13-33(34)45-38-43-23-27-21-32(37(51)49(35(27)46-38)24-31-11-6-18-53-31)25-7-5-10-29(20-25)44-36(50)26-8-4-9-28(19-26)39(40,41)42/h4-5,7-10,12-13,19-23,31H,3,6,11,14-18,24H2,1-2H3,(H,44,50)(H,43,45,46)/t31-/m1/s1.
What are the key properties of N-[3-[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 727.79 g/mol, XLogP of 6.80, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-8-[[(2R)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 170902033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).