[7-[(2-aminopyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-(methylamino)-4-methylsulfonylphenyl]methanone

C25H29N5O4S — CID 90739014

IUPAC[7-[(2-aminopyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-(methylamino)-4-methylsulfonylphenyl]methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(Cc4cnc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1NC
InChIInChI=1S/C25H29N5O4S/c1-4-19-20(6-8-22(23(19)27-2)35(3,32)33)24(31)30-9-10-34-21-7-5-16(12-18(21)15-30)11-17-13-28-25(26)29-14-17/h5-8,12-14,27H,4,9-11,15H2,1-3H3,(H2,26,28,29)
InChIKeyVKICJAVWJZJRIS-UHFFFAOYSA-N
MW495.61 g/mol
LogP2.69
Rot. Bonds6

About [7-[(2-aminopyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-(methylamino)-4-methylsulfonylphenyl]methanone

[7-[(2-aminopyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-(methylamino)-4-methylsulfonylphenyl]methanone (PubChem CID 90739014) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is [7-[(2-aminopyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-(methylamino)-4-methylsulfonylphenyl]methanone.

Molecular Properties

Compound Name[7-[(2-aminopyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-(methylamino)-4-methylsulfonylphenyl]methanone
PubChem CID90739014
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name[7-[(2-aminopyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-(methylamino)-4-methylsulfonylphenyl]methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(Cc4cnc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1NC
InChIInChI=1S/C25H29N5O4S/c1-4-19-20(6-8-22(23(19)27-2)35(3,32)33)24(31)30-9-10-34-21-7-5-16(12-18(21)15-30)11-17-13-28-25(26)29-14-17/h5-8,12-14,27H,4,9-11,15H2,1-3H3,(H2,26,28,29)
InChIKeyVKICJAVWJZJRIS-UHFFFAOYSA-N
XLogP2.69
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [7-[(2-aminopyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-(methylamino)-4-methylsulfonylphenyl]methanone?
The IUPAC name of [7-[(2-aminopyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-(methylamino)-4-methylsulfonylphenyl]methanone (CID 90739014) is [7-[(2-aminopyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-(methylamino)-4-methylsulfonylphenyl]methanone.
What is the SMILES notation for [7-[(2-aminopyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-(methylamino)-4-methylsulfonylphenyl]methanone?
The canonical SMILES for [7-[(2-aminopyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-(methylamino)-4-methylsulfonylphenyl]methanone is CCc1c(C(=O)N2CCOc3ccc(Cc4cnc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1NC.
What is the InChIKey of [7-[(2-aminopyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-(methylamino)-4-methylsulfonylphenyl]methanone?
The InChIKey is VKICJAVWJZJRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-4-19-20(6-8-22(23(19)27-2)35(3,32)33)24(31)30-9-10-34-21-7-5-16(12-18(21)15-30)11-17-13-28-25(26)29-14-17/h5-8,12-14,27H,4,9-11,15H2,1-3H3,(H2,26,28,29).
What are the key properties of [7-[(2-aminopyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-(methylamino)-4-methylsulfonylphenyl]methanone?
[7-[(2-aminopyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-(methylamino)-4-methylsulfonylphenyl]methanone has a molecular weight of 495.61 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(2-aminopyrimidin-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[2-ethyl-3-(methylamino)-4-methylsulfonylphenyl]methanone is sourced from PubChem (CID 90739014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).