(E)-N-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide;2,2-difluoropropanoic acid

C37H43ClF2N10O4 — CID 156715771

IUPAC(E)-N-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide;2,2-difluoropropanoic acid
SMILESCC(F)(F)C(=O)O.CN(C)C/C=C/C(=O)Nc1cccc(N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4cn(C5CCN(C)CC5)nc4Cl)nc32)c1
InChIInChI=1S/C34H39ClN10O2.C3H4F2O2/c1-41(2)16-8-13-30(46)37-26-11-7-12-28(19-26)45-32-25(22-43(34(45)47)21-24-9-5-4-6-10-24)20-36-33(39-32)38-29-23-44(40-31(29)35)27-14-17-42(3)18-15-27;1-3(4,5)2(6)7/h4-13,19-20,23,27H,14-18,21-22H2,1-3H3,(H,37,46)(H,36,38,39);1H3,(H,6,7)/b13-8+;
InChIKeyCKJUNJPECVCVSN-FNXZNAJJSA-N
MW765.27 g/mol
LogP6.39
Rot. Bonds11

About (E)-N-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide;2,2-difluoropropanoic acid

(E)-N-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide;2,2-difluoropropanoic acid (PubChem CID 156715771) has the molecular formula C37H43ClF2N10O4 and a molecular weight of 765.27 g/mol. Its IUPAC name is (E)-N-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide;2,2-difluoropropanoic acid.

Molecular Properties

Compound Name(E)-N-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide;2,2-difluoropropanoic acid
PubChem CID156715771
Molecular FormulaC37H43ClF2N10O4
Molecular Weight765.27 g/mol
Exact Mass764.31
IUPAC Name(E)-N-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide;2,2-difluoropropanoic acid
SMILESCC(F)(F)C(=O)O.CN(C)C/C=C/C(=O)Nc1cccc(N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4cn(C5CCN(C)CC5)nc4Cl)nc32)c1
InChIInChI=1S/C34H39ClN10O2.C3H4F2O2/c1-41(2)16-8-13-30(46)37-26-11-7-12-28(19-26)45-32-25(22-43(34(45)47)21-24-9-5-4-6-10-24)20-36-33(39-32)38-29-23-44(40-31(29)35)27-14-17-42(3)18-15-27;1-3(4,5)2(6)7/h4-13,19-20,23,27H,14-18,21-22H2,1-3H3,(H,37,46)(H,36,38,39);1H3,(H,6,7)/b13-8+;
InChIKeyCKJUNJPECVCVSN-FNXZNAJJSA-N
XLogP6.39
TPSA152.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.27
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide;2,2-difluoropropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide;2,2-difluoropropanoic acid?
The IUPAC name of (E)-N-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide;2,2-difluoropropanoic acid (CID 156715771) is (E)-N-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide;2,2-difluoropropanoic acid.
What is the SMILES notation for (E)-N-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide;2,2-difluoropropanoic acid?
The canonical SMILES for (E)-N-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide;2,2-difluoropropanoic acid is CC(F)(F)C(=O)O.CN(C)C/C=C/C(=O)Nc1cccc(N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4cn(C5CCN(C)CC5)nc4Cl)nc32)c1.
What is the InChIKey of (E)-N-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide;2,2-difluoropropanoic acid?
The InChIKey is CKJUNJPECVCVSN-FNXZNAJJSA-N. The full InChI is InChI=1S/C34H39ClN10O2.C3H4F2O2/c1-41(2)16-8-13-30(46)37-26-11-7-12-28(19-26)45-32-25(22-43(34(45)47)21-24-9-5-4-6-10-24)20-36-33(39-32)38-29-23-44(40-31(29)35)27-14-17-42(3)18-15-27;1-3(4,5)2(6)7/h4-13,19-20,23,27H,14-18,21-22H2,1-3H3,(H,37,46)(H,36,38,39);1H3,(H,6,7)/b13-8+;.
What are the key properties of (E)-N-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide;2,2-difluoropropanoic acid?
(E)-N-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide;2,2-difluoropropanoic acid has a molecular weight of 765.27 g/mol, XLogP of 6.39, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]-4-(dimethylamino)but-2-enamide;2,2-difluoropropanoic acid is sourced from PubChem (CID 156715771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).