(3S)-3-methyl-6-[[2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C28H28F3N7O2 — CID 87676713

IUPAC(3S)-3-methyl-6-[[2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESC#CCN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Nc4cccc5c4C(=O)N[C@@H](C)CO5)n3)cc2)CC1
InChIInChI=1S/C28H28F3N7O2/c1-3-11-37-12-14-38(15-13-37)20-9-7-19(8-10-20)34-27-32-16-21(28(29,30)31)25(36-27)35-22-5-4-6-23-24(22)26(39)33-18(2)17-40-23/h1,4-10,16,18H,11-15,17H2,2H3,(H,33,39)(H2,32,34,35,36)/t18-/m0/s1
InChIKeyXUEOJDIIGQVARA-SFHVURJKSA-N
MW551.57 g/mol
LogP4.25
Rot. Bonds6

About (3S)-3-methyl-6-[[2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one

(3S)-3-methyl-6-[[2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 87676713) has the molecular formula C28H28F3N7O2 and a molecular weight of 551.57 g/mol. Its IUPAC name is (3S)-3-methyl-6-[[2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name(3S)-3-methyl-6-[[2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID87676713
Molecular FormulaC28H28F3N7O2
Molecular Weight551.57 g/mol
Exact Mass551.23
IUPAC Name(3S)-3-methyl-6-[[2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESC#CCN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Nc4cccc5c4C(=O)N[C@@H](C)CO5)n3)cc2)CC1
InChIInChI=1S/C28H28F3N7O2/c1-3-11-37-12-14-38(15-13-37)20-9-7-19(8-10-20)34-27-32-16-21(28(29,30)31)25(36-27)35-22-5-4-6-23-24(22)26(39)33-18(2)17-40-23/h1,4-10,16,18H,11-15,17H2,2H3,(H,33,39)(H2,32,34,35,36)/t18-/m0/s1
InChIKeyXUEOJDIIGQVARA-SFHVURJKSA-N
XLogP4.25
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.57
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-methyl-6-[[2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 69058030
3-methyl-6-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 69061379
2-[(3S)-2,5-dioxo-6-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetic acid
CID 69055189
8-cyclopentyl-2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]pteridin-7-one
CID 170695290
6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one
CID 59405638
5-chloro-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxamide
CID 169085575
7-[[2-[2-(difluoromethoxy)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one
CID 164568694
N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-6-[4-[4-[[4-[[2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]hexanamide
CID 163833236
2-[[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylthiophene-3-carboxamide
CID 177372214
[4-[[4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl-methylphosphinic acid
CID 89431703
2-N-(1,3-benzodioxol-5-yl)-4-N-(2,3-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118908174
5-bromo-2-(2,6-dioxopiperidin-3-yl)-6-[[methyl-[1-[4-[[4-(pyridin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]amino]methyl]isoindole-1,3-dione
CID 175906780

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-6-[[2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of (3S)-3-methyl-6-[[2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 87676713) is (3S)-3-methyl-6-[[2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for (3S)-3-methyl-6-[[2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for (3S)-3-methyl-6-[[2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is C#CCN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Nc4cccc5c4C(=O)N[C@@H](C)CO5)n3)cc2)CC1.
What is the InChIKey of (3S)-3-methyl-6-[[2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is XUEOJDIIGQVARA-SFHVURJKSA-N. The full InChI is InChI=1S/C28H28F3N7O2/c1-3-11-37-12-14-38(15-13-37)20-9-7-19(8-10-20)34-27-32-16-21(28(29,30)31)25(36-27)35-22-5-4-6-23-24(22)26(39)33-18(2)17-40-23/h1,4-10,16,18H,11-15,17H2,2H3,(H,33,39)(H2,32,34,35,36)/t18-/m0/s1.
What are the key properties of (3S)-3-methyl-6-[[2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
(3S)-3-methyl-6-[[2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 551.57 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-6-[[2-[4-(4-prop-2-ynylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 87676713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).