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

C48H50F2N18O5 — CID 129106615

IUPACN'-[5-fluoro-4-[2-[[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)anilino]pyridine-2-carbohydrazide
SMILESCc1cn(-c2cccc(Nc3ccc(C(=O)NNc4ncc(F)c(N5CCOC(CC6CCNN6c6cc(O)cc(Nc7ccc(C(=O)NNc8ncc(F)c(N9CCOCC9)n8)nc7)c6)C5)n4)nc3)c2)cn1
InChIInChI=1S/C48H50F2N18O5/c1-29-26-67(28-55-29)34-4-2-3-30(17-34)57-31-5-7-41(51-22-31)45(70)62-64-48-54-25-40(50)44(60-48)66-13-16-73-38(27-66)21-35-9-10-56-68(35)36-18-33(19-37(69)20-36)58-32-6-8-42(52-23-32)46(71)61-63-47-53-24-39(49)43(59-47)65-11-14-72-15-12-65/h2-8,17-20,22-26,28,35,38,56-58,69H,9-16,21,27H2,1H3,(H,61,71)(H,62,70)(H,53,59,63)(H,54,60,64)
InChIKeyYHPUGEQWVAQFDZ-UHFFFAOYSA-N
MW997.04 g/mol
LogP4.75
Rot. Bonds16

About N'-[5-fluoro-4-[2-[[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(4-methylimidazol-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]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)anilino]pyridine-2-carbohydrazide (PubChem CID 129106615) has the molecular formula C48H50F2N18O5 and a molecular weight of 997.04 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]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(4-methylimidazol-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]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)anilino]pyridine-2-carbohydrazide
PubChem CID129106615
Molecular FormulaC48H50F2N18O5
Molecular Weight997.04 g/mol
Exact Mass996.42
IUPAC NameN'-[5-fluoro-4-[2-[[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)anilino]pyridine-2-carbohydrazide
SMILESCc1cn(-c2cccc(Nc3ccc(C(=O)NNc4ncc(F)c(N5CCOC(CC6CCNN6c6cc(O)cc(Nc7ccc(C(=O)NNc8ncc(F)c(N9CCOCC9)n8)nc7)c6)C5)n4)nc3)c2)cn1
InChIInChI=1S/C48H50F2N18O5/c1-29-26-67(28-55-29)34-4-2-3-30(17-34)57-31-5-7-41(51-22-31)45(70)62-64-48-54-25-40(50)44(60-48)66-13-16-73-38(27-66)21-35-9-10-56-68(35)36-18-33(19-37(69)20-36)58-32-6-8-42(52-23-32)46(71)61-63-47-53-24-39(49)43(59-47)65-11-14-72-15-12-65/h2-8,17-20,22-26,28,35,38,56-58,69H,9-16,21,27H2,1H3,(H,61,71)(H,62,70)(H,53,59,63)(H,54,60,64)
InChIKeyYHPUGEQWVAQFDZ-UHFFFAOYSA-N
XLogP4.75
TPSA261.92 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.04
LogP ≤ 54.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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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]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(4-methylimidazol-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]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)anilino]pyridine-2-carbohydrazide (CID 129106615) is N'-[5-fluoro-4-[2-[[2-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-5-hydroxyphenyl]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(4-methylimidazol-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]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(4-methylimidazol-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]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)anilino]pyridine-2-carbohydrazide is Cc1cn(-c2cccc(Nc3ccc(C(=O)NNc4ncc(F)c(N5CCOC(CC6CCNN6c6cc(O)cc(Nc7ccc(C(=O)NNc8ncc(F)c(N9CCOCC9)n8)nc7)c6)C5)n4)nc3)c2)cn1.
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]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)anilino]pyridine-2-carbohydrazide?
The InChIKey is YHPUGEQWVAQFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50F2N18O5/c1-29-26-67(28-55-29)34-4-2-3-30(17-34)57-31-5-7-41(51-22-31)45(70)62-64-48-54-25-40(50)44(60-48)66-13-16-73-38(27-66)21-35-9-10-56-68(35)36-18-33(19-37(69)20-36)58-32-6-8-42(52-23-32)46(71)61-63-47-53-24-39(49)43(59-47)65-11-14-72-15-12-65/h2-8,17-20,22-26,28,35,38,56-58,69H,9-16,21,27H2,1H3,(H,61,71)(H,62,70)(H,53,59,63)(H,54,60,64).
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]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(4-methylimidazol-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]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)anilino]pyridine-2-carbohydrazide has a molecular weight of 997.04 g/mol, XLogP of 4.75, 16 rotatable bonds, 8 hydrogen bond donors, and 21 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]pyrazolidin-3-yl]methyl]morpholin-4-yl]pyrimidin-2-yl]-5-[3-(4-methylimidazol-1-yl)anilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 129106615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).