4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[3-[[4-fluoro-2-hydroxy-3-[8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-7-yl]phenyl]methyl-methylamino]azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one

C49H55FN14O5 — CID 135272601

IUPAC4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[3-[[4-fluoro-2-hydroxy-3-[8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-7-yl]phenyl]methyl-methylamino]azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one
SMILESC=CC(=O)N1CCN(c2ncnc3c2CCN(c2c(F)ccc(CN(C)C4CN(c5nc6c(c(N7C[C@@H](C)N(C(=O)C=C)C[C@@H]7C)n5)CCN(c5c(C)ccc7[nH]ncc57)C6=O)C4)c2O)C3=O)CC1
InChIInChI=1S/C49H55FN14O5/c1-7-38(65)58-17-19-59(20-18-58)45-33-13-16-62(47(68)40(33)51-27-52-45)43-36(50)11-10-31(44(43)67)24-57(6)32-25-60(26-32)49-54-41-34(46(55-49)64-23-29(4)63(22-30(64)5)39(66)8-2)14-15-61(48(41)69)42-28(3)9-12-37-35(42)21-53-56-37/h7-12,21,27,29-30,32,67H,1-2,13-20,22-26H2,3-6H3,(H,53,56)/t29-,30+/m1/s1
InChIKeyUIROMHNTHVBWMO-IHLOFXLRSA-N
MW939.07 g/mol
LogP3.47
Rot. Bonds10

About 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[3-[[4-fluoro-2-hydroxy-3-[8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-7-yl]phenyl]methyl-methylamino]azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one

4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[3-[[4-fluoro-2-hydroxy-3-[8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-7-yl]phenyl]methyl-methylamino]azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one (PubChem CID 135272601) has the molecular formula C49H55FN14O5 and a molecular weight of 939.07 g/mol. Its IUPAC name is 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[3-[[4-fluoro-2-hydroxy-3-[8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-7-yl]phenyl]methyl-methylamino]azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

Compound Name4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[3-[[4-fluoro-2-hydroxy-3-[8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-7-yl]phenyl]methyl-methylamino]azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one
PubChem CID135272601
Molecular FormulaC49H55FN14O5
Molecular Weight939.07 g/mol
Exact Mass938.45
IUPAC Name4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[3-[[4-fluoro-2-hydroxy-3-[8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-7-yl]phenyl]methyl-methylamino]azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one
SMILESC=CC(=O)N1CCN(c2ncnc3c2CCN(c2c(F)ccc(CN(C)C4CN(c5nc6c(c(N7C[C@@H](C)N(C(=O)C=C)C[C@@H]7C)n5)CCN(c5c(C)ccc7[nH]ncc57)C6=O)C4)c2O)C3=O)CC1
InChIInChI=1S/C49H55FN14O5/c1-7-38(65)58-17-19-59(20-18-58)45-33-13-16-62(47(68)40(33)51-27-52-45)43-36(50)11-10-31(44(43)67)24-57(6)32-25-60(26-32)49-54-41-34(46(55-49)64-23-29(4)63(22-30(64)5)39(66)8-2)14-15-61(48(41)69)42-28(3)9-12-37-35(42)21-53-56-37/h7-12,21,27,29-30,32,67H,1-2,13-20,22-26H2,3-6H3,(H,53,56)/t29-,30+/m1/s1
InChIKeyUIROMHNTHVBWMO-IHLOFXLRSA-N
XLogP3.47
TPSA194.67 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.07
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[3-[[4-fluoro-2-hydroxy-3-[8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-7-yl]phenyl]methyl-methylamino]azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[3-[[4-fluoro-2-hydroxy-3-[8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-7-yl]phenyl]methyl-methylamino]azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one?
The IUPAC name of 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[3-[[4-fluoro-2-hydroxy-3-[8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-7-yl]phenyl]methyl-methylamino]azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one (CID 135272601) is 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[3-[[4-fluoro-2-hydroxy-3-[8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-7-yl]phenyl]methyl-methylamino]azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one.
What is the SMILES notation for 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[3-[[4-fluoro-2-hydroxy-3-[8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-7-yl]phenyl]methyl-methylamino]azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one?
The canonical SMILES for 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[3-[[4-fluoro-2-hydroxy-3-[8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-7-yl]phenyl]methyl-methylamino]azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one is C=CC(=O)N1CCN(c2ncnc3c2CCN(c2c(F)ccc(CN(C)C4CN(c5nc6c(c(N7C[C@@H](C)N(C(=O)C=C)C[C@@H]7C)n5)CCN(c5c(C)ccc7[nH]ncc57)C6=O)C4)c2O)C3=O)CC1.
What is the InChIKey of 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[3-[[4-fluoro-2-hydroxy-3-[8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-7-yl]phenyl]methyl-methylamino]azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one?
The InChIKey is UIROMHNTHVBWMO-IHLOFXLRSA-N. The full InChI is InChI=1S/C49H55FN14O5/c1-7-38(65)58-17-19-59(20-18-58)45-33-13-16-62(47(68)40(33)51-27-52-45)43-36(50)11-10-31(44(43)67)24-57(6)32-25-60(26-32)49-54-41-34(46(55-49)64-23-29(4)63(22-30(64)5)39(66)8-2)14-15-61(48(41)69)42-28(3)9-12-37-35(42)21-53-56-37/h7-12,21,27,29-30,32,67H,1-2,13-20,22-26H2,3-6H3,(H,53,56)/t29-,30+/m1/s1.
What are the key properties of 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[3-[[4-fluoro-2-hydroxy-3-[8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-7-yl]phenyl]methyl-methylamino]azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one?
4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[3-[[4-fluoro-2-hydroxy-3-[8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-7-yl]phenyl]methyl-methylamino]azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one has a molecular weight of 939.07 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-[3-[[4-fluoro-2-hydroxy-3-[8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-7-yl]phenyl]methyl-methylamino]azetidin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-5,6-dihydropyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 135272601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).