N'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-hydroxy-5-(5-methylpyrazolidin-1-yl)anilino]pyridine-2-carbohydrazide

C48H54F2N18O6 — CID 130197373

IUPACN'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-hydroxy-5-(5-methylpyrazolidin-1-yl)anilino]pyridine-2-carbohydrazide
SMILESCC1CC(C2CN(c3nc(NNC(=O)c4ccc(Nc5cc(O)cc(N6NCCC6C)c5)cn4)ncc3F)CCO2)N(c2cc(O)cc(Nc3ccc(C(=O)NNc4ncc(F)c(N5CCOCC5)n4)nc3)c2)N1
InChIInChI=1S/C48H54F2N18O6/c1-27-15-41(68(64-27)34-17-32(19-36(70)21-34)57-30-4-6-39(52-23-30)45(71)60-62-47-53-24-37(49)43(58-47)65-9-12-73-13-10-65)42-26-66(11-14-74-42)44-38(50)25-54-48(59-44)63-61-46(72)40-5-3-29(22-51-40)56-31-16-33(20-35(69)18-31)67-28(2)7-8-55-67/h3-6,16-25,27-28,41-42,55-57,64,69-70H,7-15,26H2,1-2H3,(H,60,71)(H,61,72)(H,53,58,62)(H,54,59,63)
InChIKeyUUUMIIQJZSSBQP-UHFFFAOYSA-N
MW1017.08 g/mol
LogP4.06
Rot. Bonds15

About N'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-hydroxy-5-(5-methylpyrazolidin-1-yl)anilino]pyridine-2-carbohydrazide

N'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-hydroxy-5-(5-methylpyrazolidin-1-yl)anilino]pyridine-2-carbohydrazide (PubChem CID 130197373) has the molecular formula C48H54F2N18O6 and a molecular weight of 1017.08 g/mol. Its IUPAC name is N'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-hydroxy-5-(5-methylpyrazolidin-1-yl)anilino]pyridine-2-carbohydrazide.

Molecular Properties

Compound NameN'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-hydroxy-5-(5-methylpyrazolidin-1-yl)anilino]pyridine-2-carbohydrazide
PubChem CID130197373
Molecular FormulaC48H54F2N18O6
Molecular Weight1017.08 g/mol
Exact Mass1016.44
IUPAC NameN'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-hydroxy-5-(5-methylpyrazolidin-1-yl)anilino]pyridine-2-carbohydrazide
SMILESCC1CC(C2CN(c3nc(NNC(=O)c4ccc(Nc5cc(O)cc(N6NCCC6C)c5)cn4)ncc3F)CCO2)N(c2cc(O)cc(Nc3ccc(C(=O)NNc4ncc(F)c(N5CCOCC5)n4)nc3)c2)N1
InChIInChI=1S/C48H54F2N18O6/c1-27-15-41(68(64-27)34-17-32(19-36(70)21-34)57-30-4-6-39(52-23-30)45(71)60-62-47-53-24-37(49)43(58-47)65-9-12-73-13-10-65)42-26-66(11-14-74-42)44-38(50)25-54-48(59-44)63-61-46(72)40-5-3-29(22-51-40)56-31-16-33(20-35(69)18-31)67-28(2)7-8-55-67/h3-6,16-25,27-28,41-42,55-57,64,69-70H,7-15,26H2,1-2H3,(H,60,71)(H,61,72)(H,53,58,62)(H,54,59,63)
InChIKeyUUUMIIQJZSSBQP-UHFFFAOYSA-N
XLogP4.06
TPSA279.60 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.08
LogP ≤ 54.06
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-hydroxy-5-(5-methylpyrazolidin-1-yl)anilino]pyridine-2-carbohydrazide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-hydroxy-5-(5-methylpyrazolidin-1-yl)anilino]pyridine-2-carbohydrazide?
The IUPAC name of N'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-hydroxy-5-(5-methylpyrazolidin-1-yl)anilino]pyridine-2-carbohydrazide (CID 130197373) is N'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-hydroxy-5-(5-methylpyrazolidin-1-yl)anilino]pyridine-2-carbohydrazide.
What is the SMILES notation for N'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-hydroxy-5-(5-methylpyrazolidin-1-yl)anilino]pyridine-2-carbohydrazide?
The canonical SMILES for N'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-hydroxy-5-(5-methylpyrazolidin-1-yl)anilino]pyridine-2-carbohydrazide is CC1CC(C2CN(c3nc(NNC(=O)c4ccc(Nc5cc(O)cc(N6NCCC6C)c5)cn4)ncc3F)CCO2)N(c2cc(O)cc(Nc3ccc(C(=O)NNc4ncc(F)c(N5CCOCC5)n4)nc3)c2)N1.
What is the InChIKey of N'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-hydroxy-5-(5-methylpyrazolidin-1-yl)anilino]pyridine-2-carbohydrazide?
The InChIKey is UUUMIIQJZSSBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54F2N18O6/c1-27-15-41(68(64-27)34-17-32(19-36(70)21-34)57-30-4-6-39(52-23-30)45(71)60-62-47-53-24-37(49)43(58-47)65-9-12-73-13-10-65)42-26-66(11-14-74-42)44-38(50)25-54-48(59-44)63-61-46(72)40-5-3-29(22-51-40)56-31-16-33(20-35(69)18-31)67-28(2)7-8-55-67/h3-6,16-25,27-28,41-42,55-57,64,69-70H,7-15,26H2,1-2H3,(H,60,71)(H,61,72)(H,53,58,62)(H,54,59,63).
What are the key properties of N'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-hydroxy-5-(5-methylpyrazolidin-1-yl)anilino]pyridine-2-carbohydrazide?
N'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-hydroxy-5-(5-methylpyrazolidin-1-yl)anilino]pyridine-2-carbohydrazide has a molecular weight of 1017.08 g/mol, XLogP of 4.06, 15 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-fluoro-4-[2-[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]-5-methylpyrazolidin-3-yl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-hydroxy-5-(5-methylpyrazolidin-1-yl)anilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 130197373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).