N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carboxamide

C29H28F2N7O5+ — CID 162678257

IUPACN-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carboxamide
SMILESCC(C)[N+]1=CC(C(=O)Nc2ccc(Oc3ccnc4[nH]nc(N[C@H](C)CO)c34)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C29H27F2N7O5/c1-15(2)37-13-20(28(41)38(29(37)42)19-7-4-17(30)5-8-19)27(40)34-18-6-9-22(21(31)12-18)43-23-10-11-32-25-24(23)26(36-35-25)33-16(3)14-39/h4-13,15-16,20,39H,14H2,1-3H3,(H2-,32,33,34,35,36,40)/p+1/t16-,20?/m1/s1
InChIKeyTUONGARRFIPFDH-QRIPLOBPSA-O
MW592.58 g/mol
LogP4.03
Rot. Bonds9

About N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carboxamide

N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carboxamide (PubChem CID 162678257) has the molecular formula C29H28F2N7O5+ and a molecular weight of 592.58 g/mol. Its IUPAC name is N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carboxamide
PubChem CID162678257
Molecular FormulaC29H28F2N7O5+
Molecular Weight592.58 g/mol
Exact Mass592.21
IUPAC NameN-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carboxamide
SMILESCC(C)[N+]1=CC(C(=O)Nc2ccc(Oc3ccnc4[nH]nc(N[C@H](C)CO)c34)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C29H27F2N7O5/c1-15(2)37-13-20(28(41)38(29(37)42)19-7-4-17(30)5-8-19)27(40)34-18-6-9-22(21(31)12-18)43-23-10-11-32-25-24(23)26(36-35-25)33-16(3)14-39/h4-13,15-16,20,39H,14H2,1-3H3,(H2-,32,33,34,35,36,40)/p+1/t16-,20?/m1/s1
InChIKeyTUONGARRFIPFDH-QRIPLOBPSA-O
XLogP4.03
TPSA152.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.58
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carboxamide?
The IUPAC name of N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carboxamide (CID 162678257) is N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carboxamide is CC(C)[N+]1=CC(C(=O)Nc2ccc(Oc3ccnc4[nH]nc(N[C@H](C)CO)c34)c(F)c2)C(=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carboxamide?
The InChIKey is TUONGARRFIPFDH-QRIPLOBPSA-O. The full InChI is InChI=1S/C29H27F2N7O5/c1-15(2)37-13-20(28(41)38(29(37)42)19-7-4-17(30)5-8-19)27(40)34-18-6-9-22(21(31)12-18)43-23-10-11-32-25-24(23)26(36-35-25)33-16(3)14-39/h4-13,15-16,20,39H,14H2,1-3H3,(H2-,32,33,34,35,36,40)/p+1/t16-,20?/m1/s1.
What are the key properties of N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carboxamide?
N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carboxamide has a molecular weight of 592.58 g/mol, XLogP of 4.03, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-5H-pyrimidin-1-ium-5-carboxamide is sourced from PubChem (CID 162678257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).