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

C28H32FN7O6 — CID 146432408

IUPACN-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(oxan-4-yl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
SMILESCC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc4[nH]nc(N[C@H](C)CO)c34)c(F)c2)c(=O)n(C2CCOCC2)c1=O
InChIInChI=1S/C28H32FN7O6/c1-15(2)35-13-19(27(39)36(28(35)40)18-7-10-41-11-8-18)26(38)32-17-4-5-21(20(29)12-17)42-22-6-9-30-24-23(22)25(34-33-24)31-16(3)14-37/h4-6,9,12-13,15-16,18,37H,7-8,10-11,14H2,1-3H3,(H,32,38)(H2,30,31,33,34)/t16-/m1/s1
InChIKeySXUAQDJDLJZKEJ-MRXNPFEDSA-N
MW581.61 g/mol
LogP3.19
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-(oxan-4-yl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide

N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(oxan-4-yl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 146432408) has the molecular formula C28H32FN7O6 and a molecular weight of 581.61 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-(oxan-4-yl)-2,4-dioxo-1-propan-2-ylpyrimidine-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-(oxan-4-yl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
PubChem CID146432408
Molecular FormulaC28H32FN7O6
Molecular Weight581.61 g/mol
Exact Mass581.24
IUPAC NameN-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(oxan-4-yl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
SMILESCC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc4[nH]nc(N[C@H](C)CO)c34)c(F)c2)c(=O)n(C2CCOCC2)c1=O
InChIInChI=1S/C28H32FN7O6/c1-15(2)35-13-19(27(39)36(28(35)40)18-7-10-41-11-8-18)26(38)32-17-4-5-21(20(29)12-17)42-22-6-9-30-24-23(22)25(34-33-24)31-16(3)14-37/h4-6,9,12-13,15-16,18,37H,7-8,10-11,14H2,1-3H3,(H,32,38)(H2,30,31,33,34)/t16-/m1/s1
InChIKeySXUAQDJDLJZKEJ-MRXNPFEDSA-N
XLogP3.19
TPSA165.39 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.61
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(oxan-4-yl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide with MolForge

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Related Compounds

3-(3,4-difluorophenyl)-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 146441734
3-(4-chlorophenyl)-N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 146441756
N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 146441732
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-1,3-diazinane-5-carboxamide
CID 178188814
1-cyclopropyl-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide
CID 162678293
1-ethyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide
CID 146432515
N-[3-fluoro-4-[[3-(1-methoxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide
CID 146441777
N-[3-fluoro-4-[[3-[[(2R)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxo-6-propan-2-ylpyridazine-4-carboxamide
CID 146432916
2-ethyl-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-(4-fluorophenyl)-3,5-dioxo-1,2,4-triazinane-6-carboxamide
CID 162678291
3-(3,4-difluorophenyl)-1-ethyl-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyrimidine-2,4-dione
CID 159966756
3-(3,4-difluorophenyl)-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1-propan-2-ylpyridin-4-one
CID 148811818
1-cyclobutyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide
CID 162678301

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-(oxan-4-yl)-2,4-dioxo-1-propan-2-ylpyrimidine-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-(oxan-4-yl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (CID 146432408) is N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(oxan-4-yl)-2,4-dioxo-1-propan-2-ylpyrimidine-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-(oxan-4-yl)-2,4-dioxo-1-propan-2-ylpyrimidine-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-(oxan-4-yl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc4[nH]nc(N[C@H](C)CO)c34)c(F)c2)c(=O)n(C2CCOCC2)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-(oxan-4-yl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is SXUAQDJDLJZKEJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H32FN7O6/c1-15(2)35-13-19(27(39)36(28(35)40)18-7-10-41-11-8-18)26(38)32-17-4-5-21(20(29)12-17)42-22-6-9-30-24-23(22)25(34-33-24)31-16(3)14-37/h4-6,9,12-13,15-16,18,37H,7-8,10-11,14H2,1-3H3,(H,32,38)(H2,30,31,33,34)/t16-/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-(oxan-4-yl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?
N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(oxan-4-yl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 581.61 g/mol, XLogP of 3.19, 9 rotatable bonds, 4 hydrogen bond donors, and 11 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-(oxan-4-yl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 146432408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).