1-[5-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea

C22H26FN9O2 — CID 24812425

IUPAC1-[5-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea
SMILESCN1C(=O)N(c2ccc(F)c(NC(=O)Nc3cc(C(C)(C)C)nn3C)c2)Cc2cnc(N)nc21
InChIInChI=1S/C22H26FN9O2/c1-22(2,3)16-9-17(31(5)29-16)27-20(33)26-15-8-13(6-7-14(15)23)32-11-12-10-25-19(24)28-18(12)30(4)21(32)34/h6-10H,11H2,1-5H3,(H2,24,25,28)(H2,26,27,33)
InChIKeyYKBPYGIIBRLHFZ-UHFFFAOYSA-N
MW467.51 g/mol
LogP3.45
Rot. Bonds3

About 1-[5-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea

1-[5-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea (PubChem CID 24812425) has the molecular formula C22H26FN9O2 and a molecular weight of 467.51 g/mol. Its IUPAC name is 1-[5-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[5-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea
PubChem CID24812425
Molecular FormulaC22H26FN9O2
Molecular Weight467.51 g/mol
Exact Mass467.22
IUPAC Name1-[5-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea
SMILESCN1C(=O)N(c2ccc(F)c(NC(=O)Nc3cc(C(C)(C)C)nn3C)c2)Cc2cnc(N)nc21
InChIInChI=1S/C22H26FN9O2/c1-22(2,3)16-9-17(31(5)29-16)27-20(33)26-15-8-13(6-7-14(15)23)32-11-12-10-25-19(24)28-18(12)30(4)21(32)34/h6-10H,11H2,1-5H3,(H2,24,25,28)(H2,26,27,33)
InChIKeyYKBPYGIIBRLHFZ-UHFFFAOYSA-N
XLogP3.45
TPSA134.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[5-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea with MolForge

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Related Compounds

1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[5-[1-cyclopentyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-2-fluorophenyl]urea
CID 24811482
1-(3-tert-butyl-1,2-oxazol-5-yl)-3-[2-fluoro-5-[1-(2-hydroxyethyl)-7-(methylamino)-2-oxo-4H-pyrido[4,3-d]pyrimidin-3-yl]phenyl]urea
CID 24812540
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[[2-(1,3-oxazol-2-yl)-4-pyridinyl]oxy]phenyl]urea
CID 68793013
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[4-(1H-pyrazol-4-yl)pyrimidin-2-yl]oxyphenyl]urea
CID 68734967
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-fluoro-5-[6-(1,3-oxazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 68791388
(E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-chlorophenyl]-3-phenylprop-2-enamide
CID 11662030
N-[3-(7-chloro-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 59487081
1-[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]-3-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]urea
CID 69297867
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-(2-methoxyphenyl)urea
CID 2811926
1-[2-fluoro-5-[1-(3-fluorophenyl)-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(3-propan-2-yl-1,2-oxazol-5-yl)urea
CID 67203561
1-[5-(2-amino-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2-fluorophenyl]-3-(3-tert-butyl-1,2-oxazol-5-yl)urea
CID 68983802
N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide
CID 6489269

Frequently Asked Questions

What is the IUPAC name of 1-[5-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea?
The IUPAC name of 1-[5-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea (CID 24812425) is 1-[5-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea.
What is the SMILES notation for 1-[5-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea?
The canonical SMILES for 1-[5-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea is CN1C(=O)N(c2ccc(F)c(NC(=O)Nc3cc(C(C)(C)C)nn3C)c2)Cc2cnc(N)nc21.
What is the InChIKey of 1-[5-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea?
The InChIKey is YKBPYGIIBRLHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN9O2/c1-22(2,3)16-9-17(31(5)29-16)27-20(33)26-15-8-13(6-7-14(15)23)32-11-12-10-25-19(24)28-18(12)30(4)21(32)34/h6-10H,11H2,1-5H3,(H2,24,25,28)(H2,26,27,33).
What are the key properties of 1-[5-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea?
1-[5-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea has a molecular weight of 467.51 g/mol, XLogP of 3.45, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-2-fluorophenyl]-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea is sourced from PubChem (CID 24812425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).