1-cyclobutyl-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-1,3-diazinane-5-carboxamide

C30H29F2N7O5 — CID 162678272

IUPAC1-cyclobutyl-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-1,3-diazinane-5-carboxamide
SMILESC[C@H](CO)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)C4CN(C5CCC5)C(=O)N(c5ccc(F)cc5)C4=O)cc3F)c12
InChIInChI=1S/C30H29F2N7O5/c1-16(15-40)34-27-25-24(11-12-33-26(25)36-37-27)44-23-10-7-18(13-22(23)32)35-28(41)21-14-38(19-3-2-4-19)30(43)39(29(21)42)20-8-5-17(31)6-9-20/h5-13,16,19,21,40H,2-4,14-15H2,1H3,(H,35,41)(H2,33,34,36,37)/t16-,21?/m1/s1
InChIKeyQFWQHLRRJHTCCZ-UJONTBEJSA-N
MW605.60 g/mol
LogP4.40
Rot. Bonds9

About 1-cyclobutyl-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-1,3-diazinane-5-carboxamide

1-cyclobutyl-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-1,3-diazinane-5-carboxamide (PubChem CID 162678272) has the molecular formula C30H29F2N7O5 and a molecular weight of 605.60 g/mol. Its IUPAC name is 1-cyclobutyl-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-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound Name1-cyclobutyl-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-1,3-diazinane-5-carboxamide
PubChem CID162678272
Molecular FormulaC30H29F2N7O5
Molecular Weight605.60 g/mol
Exact Mass605.22
IUPAC Name1-cyclobutyl-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-1,3-diazinane-5-carboxamide
SMILESC[C@H](CO)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)C4CN(C5CCC5)C(=O)N(c5ccc(F)cc5)C4=O)cc3F)c12
InChIInChI=1S/C30H29F2N7O5/c1-16(15-40)34-27-25-24(11-12-33-26(25)36-37-27)44-23-10-7-18(13-22(23)32)35-28(41)21-14-38(19-3-2-4-19)30(43)39(29(21)42)20-8-5-17(31)6-9-20/h5-13,16,19,21,40H,2-4,14-15H2,1H3,(H,35,41)(H2,33,34,36,37)/t16-,21?/m1/s1
InChIKeyQFWQHLRRJHTCCZ-UJONTBEJSA-N
XLogP4.40
TPSA152.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.60
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-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-1,3-diazinane-5-carboxamide?
The IUPAC name of 1-cyclobutyl-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-1,3-diazinane-5-carboxamide (CID 162678272) is 1-cyclobutyl-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-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 1-cyclobutyl-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-1,3-diazinane-5-carboxamide?
The canonical SMILES for 1-cyclobutyl-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-1,3-diazinane-5-carboxamide is C[C@H](CO)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)C4CN(C5CCC5)C(=O)N(c5ccc(F)cc5)C4=O)cc3F)c12.
What is the InChIKey of 1-cyclobutyl-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-1,3-diazinane-5-carboxamide?
The InChIKey is QFWQHLRRJHTCCZ-UJONTBEJSA-N. The full InChI is InChI=1S/C30H29F2N7O5/c1-16(15-40)34-27-25-24(11-12-33-26(25)36-37-27)44-23-10-7-18(13-22(23)32)35-28(41)21-14-38(19-3-2-4-19)30(43)39(29(21)42)20-8-5-17(31)6-9-20/h5-13,16,19,21,40H,2-4,14-15H2,1H3,(H,35,41)(H2,33,34,36,37)/t16-,21?/m1/s1.
What are the key properties of 1-cyclobutyl-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-1,3-diazinane-5-carboxamide?
1-cyclobutyl-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-1,3-diazinane-5-carboxamide has a molecular weight of 605.60 g/mol, XLogP of 4.40, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-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-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 162678272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).