N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide

C29H27F4N9O2 — CID 20817308

IUPACN-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2nn(C3CCN(Cc4cnc[nH]4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C29H27F4N9O2/c1-44-23-10-16(2-5-22(23)39-28(43)20-4-3-17(11-21(20)30)29(31,32)33)25-24-26(34)37-15-38-27(24)42(40-25)19-6-8-41(9-7-19)13-18-12-35-14-36-18/h2-5,10-12,14-15,19H,6-9,13H2,1H3,(H,35,36)(H,39,43)(H2,34,37,38)
InChIKeyZWNUQRVPSGEOEA-UHFFFAOYSA-N
MW609.59 g/mol
LogP5.05
Rot. Bonds7

About N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide

N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (PubChem CID 20817308) has the molecular formula C29H27F4N9O2 and a molecular weight of 609.59 g/mol. Its IUPAC name is N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
PubChem CID20817308
Molecular FormulaC29H27F4N9O2
Molecular Weight609.59 g/mol
Exact Mass609.22
IUPAC NameN-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2nn(C3CCN(Cc4cnc[nH]4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C29H27F4N9O2/c1-44-23-10-16(2-5-22(23)39-28(43)20-4-3-17(11-21(20)30)29(31,32)33)25-24-26(34)37-15-38-27(24)42(40-25)19-6-8-41(9-7-19)13-18-12-35-14-36-18/h2-5,10-12,14-15,19H,6-9,13H2,1H3,(H,35,36)(H,39,43)(H2,34,37,38)
InChIKeyZWNUQRVPSGEOEA-UHFFFAOYSA-N
XLogP5.05
TPSA139.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.59
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (CID 20817308) is N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is COc1cc(-c2nn(C3CCN(Cc4cnc[nH]4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?
The InChIKey is ZWNUQRVPSGEOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N9O2/c1-44-23-10-16(2-5-22(23)39-28(43)20-4-3-17(11-21(20)30)29(31,32)33)25-24-26(34)37-15-38-27(24)42(40-25)19-6-8-41(9-7-19)13-18-12-35-14-36-18/h2-5,10-12,14-15,19H,6-9,13H2,1H3,(H,35,36)(H,39,43)(H2,34,37,38).
What are the key properties of N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?
N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide has a molecular weight of 609.59 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-1-[1-(1H-imidazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 20817308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).