2,2-difluoro-6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one

C19H13F2N7O2 — CID 126962194

IUPAC2,2-difluoro-6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2cc(Nc3nccc(Nc4cccc5[nH]ncc45)n3)ccc2OC1(F)F
InChIInChI=1S/C19H13F2N7O2/c20-19(21)17(29)26-14-8-10(4-5-15(14)30-19)24-18-22-7-6-16(27-18)25-12-2-1-3-13-11(12)9-23-28-13/h1-9H,(H,23,28)(H,26,29)(H2,22,24,25,27)
InChIKeyMQMJJXUTGANZAB-UHFFFAOYSA-N
MW409.36 g/mol
LogP3.76
Rot. Bonds4

About 2,2-difluoro-6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one

2,2-difluoro-6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one (PubChem CID 126962194) has the molecular formula C19H13F2N7O2 and a molecular weight of 409.36 g/mol. Its IUPAC name is 2,2-difluoro-6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2-difluoro-6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one
PubChem CID126962194
Molecular FormulaC19H13F2N7O2
Molecular Weight409.36 g/mol
Exact Mass409.11
IUPAC Name2,2-difluoro-6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2cc(Nc3nccc(Nc4cccc5[nH]ncc45)n3)ccc2OC1(F)F
InChIInChI=1S/C19H13F2N7O2/c20-19(21)17(29)26-14-8-10(4-5-15(14)30-19)24-18-22-7-6-16(27-18)25-12-2-1-3-13-11(12)9-23-28-13/h1-9H,(H,23,28)(H,26,29)(H2,22,24,25,27)
InChIKeyMQMJJXUTGANZAB-UHFFFAOYSA-N
XLogP3.76
TPSA116.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2,2-difluoro-6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one (CID 126962194) is 2,2-difluoro-6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2-difluoro-6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2-difluoro-6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one is O=C1Nc2cc(Nc3nccc(Nc4cccc5[nH]ncc45)n3)ccc2OC1(F)F.
What is the InChIKey of 2,2-difluoro-6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is MQMJJXUTGANZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N7O2/c20-19(21)17(29)26-14-8-10(4-5-15(14)30-19)24-18-22-7-6-16(27-18)25-12-2-1-3-13-11(12)9-23-28-13/h1-9H,(H,23,28)(H,26,29)(H2,22,24,25,27).
What are the key properties of 2,2-difluoro-6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one?
2,2-difluoro-6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 409.36 g/mol, XLogP of 3.76, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 126962194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).