4-amino-7-[[4-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,2-dimethyl-1,4-benzoxazin-3-one

C21H24N6O2 — CID 118376159

IUPAC4-amino-7-[[4-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2cc(Nc3nc(CC4CCC4)c4cc[nH]c4n3)ccc2N(N)C1=O
InChIInChI=1S/C21H24N6O2/c1-21(2)19(28)27(22)16-7-6-13(11-17(16)29-21)24-20-25-15(10-12-4-3-5-12)14-8-9-23-18(14)26-20/h6-9,11-12H,3-5,10,22H2,1-2H3,(H2,23,24,25,26)
InChIKeyJEGOFFOERITYAZ-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.42
Rot. Bonds4

About 4-amino-7-[[4-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,2-dimethyl-1,4-benzoxazin-3-one

4-amino-7-[[4-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,2-dimethyl-1,4-benzoxazin-3-one (PubChem CID 118376159) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-amino-7-[[4-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,2-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-amino-7-[[4-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,2-dimethyl-1,4-benzoxazin-3-one
PubChem CID118376159
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC Name4-amino-7-[[4-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2cc(Nc3nc(CC4CCC4)c4cc[nH]c4n3)ccc2N(N)C1=O
InChIInChI=1S/C21H24N6O2/c1-21(2)19(28)27(22)16-7-6-13(11-17(16)29-21)24-20-25-15(10-12-4-3-5-12)14-8-9-23-18(14)26-20/h6-9,11-12H,3-5,10,22H2,1-2H3,(H2,23,24,25,26)
InChIKeyJEGOFFOERITYAZ-UHFFFAOYSA-N
XLogP3.42
TPSA109.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[[4-amino-5-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-yl]amino]-4-(2-fluoroethyl)-2,2-dimethyl-1,4-benzoxazin-3-one
CID 46865859
1-[[[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-propan-2-yloxyphenyl]piperidin-4-yl]-methylamino]methyl]cyclopentan-1-ol
CID 149277357
7-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1H-quinolin-2-one
CID 16657328
4-N-cyclobutyl-2-N-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 16657449
8-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one
CID 175313511
8-cyclopentyl-6,6-dimethyl-2-(4-methylsulfonylanilino)pyrimido[5,4-b][1,4]oxazin-7-one
CID 177232987
3-[[4-(7-oxo-6-azabicyclo[3.2.1]octan-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide
CID 25159023
4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]-3-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 149277371
2-[(2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-7-yl)amino]-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 68665841
4-[(8-cyclopentyl-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl)amino]-N,N-dimethylbenzenesulfonamide
CID 177232907
8-cyclopentyl-6,6-dimethyl-2-[4-[(methylsulfonimidoyl)amino]anilino]pyrimido[5,4-b][1,4]oxazin-7-one
CID 177232864
4-[[4-(cyclobutylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol;ethane;fluoromethane
CID 143436974

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[[4-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,2-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-amino-7-[[4-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,2-dimethyl-1,4-benzoxazin-3-one (CID 118376159) is 4-amino-7-[[4-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,2-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-amino-7-[[4-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,2-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-amino-7-[[4-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,2-dimethyl-1,4-benzoxazin-3-one is CC1(C)Oc2cc(Nc3nc(CC4CCC4)c4cc[nH]c4n3)ccc2N(N)C1=O.
What is the InChIKey of 4-amino-7-[[4-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,2-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is JEGOFFOERITYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-21(2)19(28)27(22)16-7-6-13(11-17(16)29-21)24-20-25-15(10-12-4-3-5-12)14-8-9-23-18(14)26-20/h6-9,11-12H,3-5,10,22H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-amino-7-[[4-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,2-dimethyl-1,4-benzoxazin-3-one?
4-amino-7-[[4-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,2-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 392.46 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[[4-(cyclobutylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,2-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 118376159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).