N-[4-[3-amino-1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide

C27H29FN6O — CID 59463729

IUPACN-[4-[3-amino-1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide
SMILESCc1ccc(F)c(C2(C(=O)Nc3ccc(-c4ccnc5c4c(N)nn5CCN(C)C)cc3)CC2)c1
InChIInChI=1S/C27H29FN6O/c1-17-4-9-22(28)21(16-17)27(11-12-27)26(35)31-19-7-5-18(6-8-19)20-10-13-30-25-23(20)24(29)32-34(25)15-14-33(2)3/h4-10,13,16H,11-12,14-15H2,1-3H3,(H2,29,32)(H,31,35)
InChIKeyMGLAFMIXUHPXCT-UHFFFAOYSA-N
MW472.57 g/mol
LogP4.36
Rot. Bonds7

About N-[4-[3-amino-1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide

N-[4-[3-amino-1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide (PubChem CID 59463729) has the molecular formula C27H29FN6O and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[4-[3-amino-1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[3-amino-1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide
PubChem CID59463729
Molecular FormulaC27H29FN6O
Molecular Weight472.57 g/mol
Exact Mass472.24
IUPAC NameN-[4-[3-amino-1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide
SMILESCc1ccc(F)c(C2(C(=O)Nc3ccc(-c4ccnc5c4c(N)nn5CCN(C)C)cc3)CC2)c1
InChIInChI=1S/C27H29FN6O/c1-17-4-9-22(28)21(16-17)27(11-12-27)26(35)31-19-7-5-18(6-8-19)20-10-13-30-25-23(20)24(29)32-34(25)15-14-33(2)3/h4-10,13,16H,11-12,14-15H2,1-3H3,(H2,29,32)(H,31,35)
InChIKeyMGLAFMIXUHPXCT-UHFFFAOYSA-N
XLogP4.36
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 24884503
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CID 68357894
CID 68357894
CID 168007916
CID 168007916
CID 10068655
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CID 11646161
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CID 11660744
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CID 11710567
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CID 53234586
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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-amino-1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[4-[3-amino-1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide (CID 59463729) is N-[4-[3-amino-1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-[3-amino-1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[4-[3-amino-1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide is Cc1ccc(F)c(C2(C(=O)Nc3ccc(-c4ccnc5c4c(N)nn5CCN(C)C)cc3)CC2)c1.
What is the InChIKey of N-[4-[3-amino-1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide?
The InChIKey is MGLAFMIXUHPXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O/c1-17-4-9-22(28)21(16-17)27(11-12-27)26(35)31-19-7-5-18(6-8-19)20-10-13-30-25-23(20)24(29)32-34(25)15-14-33(2)3/h4-10,13,16H,11-12,14-15H2,1-3H3,(H2,29,32)(H,31,35).
What are the key properties of N-[4-[3-amino-1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide?
N-[4-[3-amino-1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide has a molecular weight of 472.57 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-amino-1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-4-yl]phenyl]-1-(2-fluoro-5-methylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59463729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).