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

C22H19F2N7O2 — CID 11590505

IUPAC1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(2,4-difluorophenyl)urea
SMILESCC(C)n1cc(C(=O)c2cncc(NC(=O)Nc3ccc(F)cc3F)c2)c2c(N)ncnc21
InChIInChI=1S/C22H19F2N7O2/c1-11(2)31-9-15(18-20(25)27-10-28-21(18)31)19(32)12-5-14(8-26-7-12)29-22(33)30-17-4-3-13(23)6-16(17)24/h3-11H,1-2H3,(H2,25,27,28)(H2,29,30,33)
InChIKeyDZSWFRRTQWEIEL-UHFFFAOYSA-N
MW451.44 g/mol
LogP4.14
Rot. Bonds5

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

1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(2,4-difluorophenyl)urea (PubChem CID 11590505) has the molecular formula C22H19F2N7O2 and a molecular weight of 451.44 g/mol. Its IUPAC name is 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(2,4-difluorophenyl)urea
PubChem CID11590505
Molecular FormulaC22H19F2N7O2
Molecular Weight451.44 g/mol
Exact Mass451.16
IUPAC Name1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(2,4-difluorophenyl)urea
SMILESCC(C)n1cc(C(=O)c2cncc(NC(=O)Nc3ccc(F)cc3F)c2)c2c(N)ncnc21
InChIInChI=1S/C22H19F2N7O2/c1-11(2)31-9-15(18-20(25)27-10-28-21(18)31)19(32)12-5-14(8-26-7-12)29-22(33)30-17-4-3-13(23)6-16(17)24/h3-11H,1-2H3,(H2,25,27,28)(H2,29,30,33)
InChIKeyDZSWFRRTQWEIEL-UHFFFAOYSA-N
XLogP4.14
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(3,5-difluorophenyl)urea
CID 68903840
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea
CID 10095290
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(4-chloro-2-methylphenyl)urea
CID 68908358
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(4-chlorophenyl)urea
CID 68907412
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methylphenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 10322013
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-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methylphenyl]-3-(3,5-dichlorophenyl)urea
CID 67218955
1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-(4-chlorophenyl)urea
CID 67219696
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
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-difluorophenyl)urea
CID 67219449
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-3-phenylurea
CID 67219823

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(2,4-difluorophenyl)urea (CID 11590505) is 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(2,4-difluorophenyl)urea is CC(C)n1cc(C(=O)c2cncc(NC(=O)Nc3ccc(F)cc3F)c2)c2c(N)ncnc21.
What is the InChIKey of 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(2,4-difluorophenyl)urea?
The InChIKey is DZSWFRRTQWEIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N7O2/c1-11(2)31-9-15(18-20(25)27-10-28-21(18)31)19(32)12-5-14(8-26-7-12)29-22(33)30-17-4-3-13(23)6-16(17)24/h3-11H,1-2H3,(H2,25,27,28)(H2,29,30,33).
What are the key properties of 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(2,4-difluorophenyl)urea?
1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(2,4-difluorophenyl)urea has a molecular weight of 451.44 g/mol, XLogP of 4.14, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 11590505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).