5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one

C25H22N6O4 — CID 59174559

IUPAC5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
SMILESC=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc5c(c4)CC(=O)N5)ncc3C(C)=O)cc21
InChIInChI=1S/C25H22N6O4/c1-3-23(34)31-8-9-35-21-7-5-17(12-20(21)31)27-24-18(14(2)32)13-26-25(30-24)28-16-4-6-19-15(10-16)11-22(33)29-19/h3-7,10,12-13H,1,8-9,11H2,2H3,(H,29,33)(H2,26,27,28,30)
InChIKeyMKNSDDKFUILNBI-UHFFFAOYSA-N
MW470.49 g/mol
LogP3.57
Rot. Bonds6

About 5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one

5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one (PubChem CID 59174559) has the molecular formula C25H22N6O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is 5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
PubChem CID59174559
Molecular FormulaC25H22N6O4
Molecular Weight470.49 g/mol
Exact Mass470.17
IUPAC Name5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
SMILESC=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc5c(c4)CC(=O)N5)ncc3C(C)=O)cc21
InChIInChI=1S/C25H22N6O4/c1-3-23(34)31-8-9-35-21-7-5-17(12-20(21)31)27-24-18(14(2)32)13-26-25(30-24)28-16-4-6-19-15(10-16)11-22(33)29-19/h3-7,10,12-13H,1,8-9,11H2,2H3,(H,29,33)(H2,26,27,28,30)
InChIKeyMKNSDDKFUILNBI-UHFFFAOYSA-N
XLogP3.57
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one (CID 59174559) is 5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one is C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc5c(c4)CC(=O)N5)ncc3C(C)=O)cc21.
What is the InChIKey of 5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
The InChIKey is MKNSDDKFUILNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O4/c1-3-23(34)31-8-9-35-21-7-5-17(12-20(21)31)27-24-18(14(2)32)13-26-25(30-24)28-16-4-6-19-15(10-16)11-22(33)29-19/h3-7,10,12-13H,1,8-9,11H2,2H3,(H,29,33)(H2,26,27,28,30).
What are the key properties of 5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one?
5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one has a molecular weight of 470.49 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-acetyl-4-[(4-prop-2-enoyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one is sourced from PubChem (CID 59174559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).