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

C22H22FN7O3 — CID 68983802

IUPAC1-[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
SMILESCn1c(=O)c(-c2ccc(F)c(NC(=O)Nc3cc(C(C)(C)C)no3)c2)cc2cnc(N)nc21
InChIInChI=1S/C22H22FN7O3/c1-22(2,3)16-9-17(33-29-16)27-21(32)26-15-8-11(5-6-14(15)23)13-7-12-10-25-20(24)28-18(12)30(4)19(13)31/h5-10H,1-4H3,(H2,24,25,28)(H2,26,27,32)
InChIKeyRIULDCMAEAWYSI-UHFFFAOYSA-N
MW451.46 g/mol
LogP3.65
Rot. Bonds3

About 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

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 (PubChem CID 68983802) has the molecular formula C22H22FN7O3 and a molecular weight of 451.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID68983802
Molecular FormulaC22H22FN7O3
Molecular Weight451.46 g/mol
Exact Mass451.18
IUPAC Name1-[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
SMILESCn1c(=O)c(-c2ccc(F)c(NC(=O)Nc3cc(C(C)(C)C)no3)c2)cc2cnc(N)nc21
InChIInChI=1S/C22H22FN7O3/c1-22(2,3)16-9-17(33-29-16)27-21(32)26-15-8-11(5-6-14(15)23)13-7-12-10-25-20(24)28-18(12)30(4)19(13)31/h5-10H,1-4H3,(H2,24,25,28)(H2,26,27,32)
InChIKeyRIULDCMAEAWYSI-UHFFFAOYSA-N
XLogP3.65
TPSA140.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(=O)c(-c2ccc(F)c(NC(=O)Nc3cc(C(C)(C)C)no3)c2)cc2cnc(N)nc21.
What is the InChIKey of 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?
The InChIKey is RIULDCMAEAWYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O3/c1-22(2,3)16-9-17(33-29-16)27-21(32)26-15-8-11(5-6-14(15)23)13-7-12-10-25-20(24)28-18(12)30(4)19(13)31/h5-10H,1-4H3,(H2,24,25,28)(H2,26,27,32).
What are the key properties of 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?
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 has a molecular weight of 451.46 g/mol, XLogP of 3.65, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68983802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).