1-[6-[[5-acetyl-2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one

C24H21N7O3 — CID 59174669

IUPAC1-[6-[[5-acetyl-2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc5[nH]ncc5c4)ncc3C(C)=O)cc21
InChIInChI=1S/C24H21N7O3/c1-3-22(33)31-8-9-34-21-7-5-17(11-20(21)31)27-23-18(14(2)32)13-25-24(29-23)28-16-4-6-19-15(10-16)12-26-30-19/h3-7,10-13H,1,8-9H2,2H3,(H,26,30)(H2,25,27,28,29)
InChIKeyHTLMUUOVDLGGGH-UHFFFAOYSA-N
MW455.48 g/mol
LogP3.95
Rot. Bonds6

About 1-[6-[[5-acetyl-2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one

1-[6-[[5-acetyl-2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one (PubChem CID 59174669) has the molecular formula C24H21N7O3 and a molecular weight of 455.48 g/mol. Its IUPAC name is 1-[6-[[5-acetyl-2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-[[5-acetyl-2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one
PubChem CID59174669
Molecular FormulaC24H21N7O3
Molecular Weight455.48 g/mol
Exact Mass455.17
IUPAC Name1-[6-[[5-acetyl-2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc5[nH]ncc5c4)ncc3C(C)=O)cc21
InChIInChI=1S/C24H21N7O3/c1-3-22(33)31-8-9-34-21-7-5-17(11-20(21)31)27-23-18(14(2)32)13-25-24(29-23)28-16-4-6-19-15(10-16)12-26-30-19/h3-7,10-13H,1,8-9H2,2H3,(H,26,30)(H2,25,27,28,29)
InChIKeyHTLMUUOVDLGGGH-UHFFFAOYSA-N
XLogP3.95
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(3-(4-(1H-Indazol-5-ylamino)-2-quinazolinyl)phenoxy)-N-(1-methylethyl)acetamide
CID 11950170
Belumosudil Mesylate
CID 146025939
(R)-N,N-dimethyl-2-(4-(1-(pyridin-2-ylmethyl)-1H-indazol-5-ylamino)quinazolin-5-yloxy)propanamide
CID 16116961
(E)-N-[4-[(1-benzylindazol-5-yl)amino]-7-(2-methoxyethoxy)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 134154754
2-(1H-indazol-6-ylamino)-N-(4-phenoxyphenyl)nicotinamide
CID 10295715
(S)-N,N-dimethyl-2-(4-(1-(pyridin-2-ylmethyl)-1H-indazol-5-ylamino)quinazolin-5-yloxy)propanamide
CID 16116962
N,N-dimethyl-2-[(4-{[1-(pyridin-2-ylmethyl)-1H-indazol-5-yl]amino}quinazolin-5-yl)oxy]acetamide
CID 16117089
N-(3-(4-(1H-Indazol-5-ylamino)-6-(2-(pyrrolidin-1-yl)ethoxy)quinazolin-2-yl)phenyl)butyramide
CID 25012088
N-(3-(4-(1H-indazol-5-ylamino)-6-(2-methoxyethoxy)quinazolin-2-yl)phenyl)butyramide
CID 25012250
N-(7-Methoxy-6-quinolinyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 58056265
ethyl 4-[8-(1H-indazol-5-ylamino)-2-oxo-[1,3]oxazolo[4,5-g]quinazolin-1-yl]butanoate
CID 122188332
1-(4-methoxyphenyl)-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 153629863

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[5-acetyl-2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[6-[[5-acetyl-2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one (CID 59174669) is 1-[6-[[5-acetyl-2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[6-[[5-acetyl-2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[6-[[5-acetyl-2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one is C=CC(=O)N1CCOc2ccc(Nc3nc(Nc4ccc5[nH]ncc5c4)ncc3C(C)=O)cc21.
What is the InChIKey of 1-[6-[[5-acetyl-2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one?
The InChIKey is HTLMUUOVDLGGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O3/c1-3-22(33)31-8-9-34-21-7-5-17(11-20(21)31)27-23-18(14(2)32)13-25-24(29-23)28-16-4-6-19-15(10-16)12-26-30-19/h3-7,10-13H,1,8-9H2,2H3,(H,26,30)(H2,25,27,28,29).
What are the key properties of 1-[6-[[5-acetyl-2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one?
1-[6-[[5-acetyl-2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one has a molecular weight of 455.48 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[5-acetyl-2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 59174669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).