1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea

C23H20F2N6O2 — CID 10095290

IUPAC1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea
SMILESCC(C)n1cc(C(=O)c2cccc(NC(=O)Nc3c(F)cccc3F)c2)c2c(N)ncnc21
InChIInChI=1S/C23H20F2N6O2/c1-12(2)31-10-15(18-21(26)27-11-28-22(18)31)20(32)13-5-3-6-14(9-13)29-23(33)30-19-16(24)7-4-8-17(19)25/h3-12H,1-2H3,(H2,26,27,28)(H2,29,30,33)
InChIKeyDYIXYQYNXNHZCI-UHFFFAOYSA-N
MW450.45 g/mol
LogP4.75
Rot. Bonds5

About 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea

1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea (PubChem CID 10095290) has the molecular formula C23H20F2N6O2 and a molecular weight of 450.45 g/mol. Its IUPAC name is 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea
PubChem CID10095290
Molecular FormulaC23H20F2N6O2
Molecular Weight450.45 g/mol
Exact Mass450.16
IUPAC Name1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea
SMILESCC(C)n1cc(C(=O)c2cccc(NC(=O)Nc3c(F)cccc3F)c2)c2c(N)ncnc21
InChIInChI=1S/C23H20F2N6O2/c1-12(2)31-10-15(18-21(26)27-11-28-22(18)31)20(32)13-5-3-6-14(9-13)29-23(33)30-19-16(24)7-4-8-17(19)25/h3-12H,1-2H3,(H2,26,27,28)(H2,29,30,33)
InChIKeyDYIXYQYNXNHZCI-UHFFFAOYSA-N
XLogP4.75
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenylurea
CID 67219113
1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(2,4-difluorophenyl)urea
CID 11590505
N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,4-dichlorobenzenesulfonamide
CID 67219689
1-(4-acetylphenyl)-3-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]urea
CID 67219021
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-3-phenylurea
CID 67219823
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methylphenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 10322013
N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-chloro-2-methylbenzenesulfonamide
CID 10413042
1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-(4-chlorophenyl)urea
CID 67219696
1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 68977875
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-chlorophenyl]-3-(4-chloro-2-methylphenyl)urea
CID 67219541
1-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-pyridinyl]-3-(4-chloro-2-methylphenyl)urea
CID 68904585
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methylphenyl]-3-(2,4-dichlorophenyl)urea
CID 10097373

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea?
The IUPAC name of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea (CID 10095290) is 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea.
What is the SMILES notation for 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea?
The canonical SMILES for 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea is CC(C)n1cc(C(=O)c2cccc(NC(=O)Nc3c(F)cccc3F)c2)c2c(N)ncnc21.
What is the InChIKey of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea?
The InChIKey is DYIXYQYNXNHZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O2/c1-12(2)31-10-15(18-21(26)27-11-28-22(18)31)20(32)13-5-3-6-14(9-13)29-23(33)30-19-16(24)7-4-8-17(19)25/h3-12H,1-2H3,(H2,26,27,28)(H2,29,30,33).
What are the key properties of 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea?
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea has a molecular weight of 450.45 g/mol, XLogP of 4.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea is sourced from PubChem (CID 10095290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).