1-[4-[3-amino-1-methyl-6-[1-(pyrrolidine-1-carbonyl)cyclopropyl]pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea

C29H30FN7O2 — CID 24889774

IUPAC1-[4-[3-amino-1-methyl-6-[1-(pyrrolidine-1-carbonyl)cyclopropyl]pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(C4(C(=O)N5CCCC5)CC4)nc4c3c(N)nn4C)cc2)c1
InChIInChI=1S/C29H30FN7O2/c1-17-5-10-21(30)22(15-17)33-28(39)32-19-8-6-18(7-9-19)20-16-23(34-26-24(20)25(31)35-36(26)2)29(11-12-29)27(38)37-13-3-4-14-37/h5-10,15-16H,3-4,11-14H2,1-2H3,(H2,31,35)(H2,32,33,39)
InChIKeyULOIWNJIAPUYOD-UHFFFAOYSA-N
MW527.60 g/mol
LogP4.96
Rot. Bonds5

About 1-[4-[3-amino-1-methyl-6-[1-(pyrrolidine-1-carbonyl)cyclopropyl]pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea

1-[4-[3-amino-1-methyl-6-[1-(pyrrolidine-1-carbonyl)cyclopropyl]pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea (PubChem CID 24889774) has the molecular formula C29H30FN7O2 and a molecular weight of 527.60 g/mol. Its IUPAC name is 1-[4-[3-amino-1-methyl-6-[1-(pyrrolidine-1-carbonyl)cyclopropyl]pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[3-amino-1-methyl-6-[1-(pyrrolidine-1-carbonyl)cyclopropyl]pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
PubChem CID24889774
Molecular FormulaC29H30FN7O2
Molecular Weight527.60 g/mol
Exact Mass527.24
IUPAC Name1-[4-[3-amino-1-methyl-6-[1-(pyrrolidine-1-carbonyl)cyclopropyl]pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea
SMILESCc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(C4(C(=O)N5CCCC5)CC4)nc4c3c(N)nn4C)cc2)c1
InChIInChI=1S/C29H30FN7O2/c1-17-5-10-21(30)22(15-17)33-28(39)32-19-8-6-18(7-9-19)20-16-23(34-26-24(20)25(31)35-36(26)2)29(11-12-29)27(38)37-13-3-4-14-37/h5-10,15-16H,3-4,11-14H2,1-2H3,(H2,31,35)(H2,32,33,39)
InChIKeyULOIWNJIAPUYOD-UHFFFAOYSA-N
XLogP4.96
TPSA118.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-amino-1-methyl-6-[1-(pyrrolidine-1-carbonyl)cyclopropyl]pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The IUPAC name of 1-[4-[3-amino-1-methyl-6-[1-(pyrrolidine-1-carbonyl)cyclopropyl]pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea (CID 24889774) is 1-[4-[3-amino-1-methyl-6-[1-(pyrrolidine-1-carbonyl)cyclopropyl]pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea.
What is the SMILES notation for 1-[4-[3-amino-1-methyl-6-[1-(pyrrolidine-1-carbonyl)cyclopropyl]pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The canonical SMILES for 1-[4-[3-amino-1-methyl-6-[1-(pyrrolidine-1-carbonyl)cyclopropyl]pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea is Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cc(C4(C(=O)N5CCCC5)CC4)nc4c3c(N)nn4C)cc2)c1.
What is the InChIKey of 1-[4-[3-amino-1-methyl-6-[1-(pyrrolidine-1-carbonyl)cyclopropyl]pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea?
The InChIKey is ULOIWNJIAPUYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O2/c1-17-5-10-21(30)22(15-17)33-28(39)32-19-8-6-18(7-9-19)20-16-23(34-26-24(20)25(31)35-36(26)2)29(11-12-29)27(38)37-13-3-4-14-37/h5-10,15-16H,3-4,11-14H2,1-2H3,(H2,31,35)(H2,32,33,39).
What are the key properties of 1-[4-[3-amino-1-methyl-6-[1-(pyrrolidine-1-carbonyl)cyclopropyl]pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea?
1-[4-[3-amino-1-methyl-6-[1-(pyrrolidine-1-carbonyl)cyclopropyl]pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea has a molecular weight of 527.60 g/mol, XLogP of 4.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-amino-1-methyl-6-[1-(pyrrolidine-1-carbonyl)cyclopropyl]pyrazolo[5,4-b]pyridin-4-yl]phenyl]-3-(2-fluoro-5-methylphenyl)urea is sourced from PubChem (CID 24889774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).