methyl 2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate

C25H25FN10O3 — CID 155195776

IUPACmethyl 2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(Nc2cc(C)[nH]n2)nc(N2CC3CCC(C2)N3C(=O)c2ccc(-n3cc(F)cn3)nc2)n1
InChIInChI=1S/C25H25FN10O3/c1-14-7-21(33-32-14)30-20-8-19(24(38)39-2)29-25(31-20)34-12-17-4-5-18(13-34)36(17)23(37)15-3-6-22(27-9-15)35-11-16(26)10-28-35/h3,6-11,17-18H,4-5,12-13H2,1-2H3,(H2,29,30,31,32,33)
InChIKeySWTBREPXZPQCML-UHFFFAOYSA-N
MW532.54 g/mol
LogP2.25
Rot. Bonds6

About methyl 2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate

methyl 2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate (PubChem CID 155195776) has the molecular formula C25H25FN10O3 and a molecular weight of 532.54 g/mol. Its IUPAC name is methyl 2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate
PubChem CID155195776
Molecular FormulaC25H25FN10O3
Molecular Weight532.54 g/mol
Exact Mass532.21
IUPAC Namemethyl 2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(Nc2cc(C)[nH]n2)nc(N2CC3CCC(C2)N3C(=O)c2ccc(-n3cc(F)cn3)nc2)n1
InChIInChI=1S/C25H25FN10O3/c1-14-7-21(33-32-14)30-20-8-19(24(38)39-2)29-25(31-20)34-12-17-4-5-18(13-34)36(17)23(37)15-3-6-22(27-9-15)35-11-16(26)10-28-35/h3,6-11,17-18H,4-5,12-13H2,1-2H3,(H2,29,30,31,32,33)
InChIKeySWTBREPXZPQCML-UHFFFAOYSA-N
XLogP2.25
TPSA147.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate (CID 155195776) is methyl 2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate is COC(=O)c1cc(Nc2cc(C)[nH]n2)nc(N2CC3CCC(C2)N3C(=O)c2ccc(-n3cc(F)cn3)nc2)n1.
What is the InChIKey of methyl 2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate?
The InChIKey is SWTBREPXZPQCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN10O3/c1-14-7-21(33-32-14)30-20-8-19(24(38)39-2)29-25(31-20)34-12-17-4-5-18(13-34)36(17)23(37)15-3-6-22(27-9-15)35-11-16(26)10-28-35/h3,6-11,17-18H,4-5,12-13H2,1-2H3,(H2,29,30,31,32,33).
What are the key properties of methyl 2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate?
methyl 2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate has a molecular weight of 532.54 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-[6-(4-fluoropyrazol-1-yl)pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate is sourced from PubChem (CID 155195776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).