N-[(3-fluorophenyl)methyl]-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[2-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[6-[(5-methyl-2-pyridinyl)methylcarbamoyl]-3-pyridinyl]pyrimidin-4-yl]ethyl]pyrimidin-2-yl]pyridine-2-carboxamide

C44H40FN15O2 — CID 134511766

IUPACN-[(3-fluorophenyl)methyl]-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[2-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[6-[(5-methyl-2-pyridinyl)methylcarbamoyl]-3-pyridinyl]pyrimidin-4-yl]ethyl]pyrimidin-2-yl]pyridine-2-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc(-c3nc(CCc4cc(Nc5cc(C)[nH]n5)nc(-c5ccc(C(=O)NCc6cccc(F)c6)nc5)n4)cc(Nc4cc(C)[nH]n4)n3)cn2)nc1
InChIInChI=1S/C44H40FN15O2/c1-25-7-10-34(46-20-25)24-50-44(62)36-14-9-30(23-48-36)42-52-33(19-38(56-42)54-40-16-27(3)58-60-40)12-11-32-18-37(53-39-15-26(2)57-59-39)55-41(51-32)29-8-13-35(47-22-29)43(61)49-21-28-5-4-6-31(45)17-28/h4-10,13-20,22-23H,11-12,21,24H2,1-3H3,(H,49,61)(H,50,62)(H2,51,53,55,57,59)(H2,52,54,56,58,60)
InChIKeyNEWSZHOSLVOFDP-UHFFFAOYSA-N
MW829.91 g/mol
LogP6.43
Rot. Bonds15

About N-[(3-fluorophenyl)methyl]-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[2-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[6-[(5-methyl-2-pyridinyl)methylcarbamoyl]-3-pyridinyl]pyrimidin-4-yl]ethyl]pyrimidin-2-yl]pyridine-2-carboxamide

N-[(3-fluorophenyl)methyl]-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[2-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[6-[(5-methyl-2-pyridinyl)methylcarbamoyl]-3-pyridinyl]pyrimidin-4-yl]ethyl]pyrimidin-2-yl]pyridine-2-carboxamide (PubChem CID 134511766) has the molecular formula C44H40FN15O2 and a molecular weight of 829.91 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[2-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[6-[(5-methyl-2-pyridinyl)methylcarbamoyl]-3-pyridinyl]pyrimidin-4-yl]ethyl]pyrimidin-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[2-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[6-[(5-methyl-2-pyridinyl)methylcarbamoyl]-3-pyridinyl]pyrimidin-4-yl]ethyl]pyrimidin-2-yl]pyridine-2-carboxamide
PubChem CID134511766
Molecular FormulaC44H40FN15O2
Molecular Weight829.91 g/mol
Exact Mass829.35
IUPAC NameN-[(3-fluorophenyl)methyl]-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[2-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[6-[(5-methyl-2-pyridinyl)methylcarbamoyl]-3-pyridinyl]pyrimidin-4-yl]ethyl]pyrimidin-2-yl]pyridine-2-carboxamide
SMILESCc1ccc(CNC(=O)c2ccc(-c3nc(CCc4cc(Nc5cc(C)[nH]n5)nc(-c5ccc(C(=O)NCc6cccc(F)c6)nc5)n4)cc(Nc4cc(C)[nH]n4)n3)cn2)nc1
InChIInChI=1S/C44H40FN15O2/c1-25-7-10-34(46-20-25)24-50-44(62)36-14-9-30(23-48-36)42-52-33(19-38(56-42)54-40-16-27(3)58-60-40)12-11-32-18-37(53-39-15-26(2)57-59-39)55-41(51-32)29-8-13-35(47-22-29)43(61)49-21-28-5-4-6-31(45)17-28/h4-10,13-20,22-23H,11-12,21,24H2,1-3H3,(H,49,61)(H,50,62)(H2,51,53,55,57,59)(H2,52,54,56,58,60)
InChIKeyNEWSZHOSLVOFDP-UHFFFAOYSA-N
XLogP6.43
TPSA229.85 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500829.91
LogP ≤ 56.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[2-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[6-[(5-methyl-2-pyridinyl)methylcarbamoyl]-3-pyridinyl]pyrimidin-4-yl]ethyl]pyrimidin-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[2-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[6-[(5-methyl-2-pyridinyl)methylcarbamoyl]-3-pyridinyl]pyrimidin-4-yl]ethyl]pyrimidin-2-yl]pyridine-2-carboxamide (CID 134511766) is N-[(3-fluorophenyl)methyl]-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[2-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[6-[(5-methyl-2-pyridinyl)methylcarbamoyl]-3-pyridinyl]pyrimidin-4-yl]ethyl]pyrimidin-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[2-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[6-[(5-methyl-2-pyridinyl)methylcarbamoyl]-3-pyridinyl]pyrimidin-4-yl]ethyl]pyrimidin-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[2-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[6-[(5-methyl-2-pyridinyl)methylcarbamoyl]-3-pyridinyl]pyrimidin-4-yl]ethyl]pyrimidin-2-yl]pyridine-2-carboxamide is Cc1ccc(CNC(=O)c2ccc(-c3nc(CCc4cc(Nc5cc(C)[nH]n5)nc(-c5ccc(C(=O)NCc6cccc(F)c6)nc5)n4)cc(Nc4cc(C)[nH]n4)n3)cn2)nc1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[2-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[6-[(5-methyl-2-pyridinyl)methylcarbamoyl]-3-pyridinyl]pyrimidin-4-yl]ethyl]pyrimidin-2-yl]pyridine-2-carboxamide?
The InChIKey is NEWSZHOSLVOFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40FN15O2/c1-25-7-10-34(46-20-25)24-50-44(62)36-14-9-30(23-48-36)42-52-33(19-38(56-42)54-40-16-27(3)58-60-40)12-11-32-18-37(53-39-15-26(2)57-59-39)55-41(51-32)29-8-13-35(47-22-29)43(61)49-21-28-5-4-6-31(45)17-28/h4-10,13-20,22-23H,11-12,21,24H2,1-3H3,(H,49,61)(H,50,62)(H2,51,53,55,57,59)(H2,52,54,56,58,60).
What are the key properties of N-[(3-fluorophenyl)methyl]-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[2-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[6-[(5-methyl-2-pyridinyl)methylcarbamoyl]-3-pyridinyl]pyrimidin-4-yl]ethyl]pyrimidin-2-yl]pyridine-2-carboxamide?
N-[(3-fluorophenyl)methyl]-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[2-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[6-[(5-methyl-2-pyridinyl)methylcarbamoyl]-3-pyridinyl]pyrimidin-4-yl]ethyl]pyrimidin-2-yl]pyridine-2-carboxamide has a molecular weight of 829.91 g/mol, XLogP of 6.43, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-5-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[2-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[6-[(5-methyl-2-pyridinyl)methylcarbamoyl]-3-pyridinyl]pyrimidin-4-yl]ethyl]pyrimidin-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 134511766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).