4-[5-fluoro-6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazepan-5-one

C26H26F3N7O — CID 142300257

IUPAC4-[5-fluoro-6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazepan-5-one
SMILESCc1cc2c(F)cc(-c3nc(Nc4ncc(N5CCNCCC5=O)cc4F)ncc3F)cc2n1C(C)C
InChIInChI=1S/C26H26F3N7O/c1-14(2)36-15(3)8-18-19(27)9-16(10-22(18)36)24-21(29)13-32-26(33-24)34-25-20(28)11-17(12-31-25)35-7-6-30-5-4-23(35)37/h8-14,30H,4-7H2,1-3H3,(H,31,32,33,34)
InChIKeyBAIBMNYODHWNML-UHFFFAOYSA-N
MW509.54 g/mol
LogP4.87
Rot. Bonds5

About 4-[5-fluoro-6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazepan-5-one

4-[5-fluoro-6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazepan-5-one (PubChem CID 142300257) has the molecular formula C26H26F3N7O and a molecular weight of 509.54 g/mol. Its IUPAC name is 4-[5-fluoro-6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[5-fluoro-6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazepan-5-one
PubChem CID142300257
Molecular FormulaC26H26F3N7O
Molecular Weight509.54 g/mol
Exact Mass509.22
IUPAC Name4-[5-fluoro-6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazepan-5-one
SMILESCc1cc2c(F)cc(-c3nc(Nc4ncc(N5CCNCCC5=O)cc4F)ncc3F)cc2n1C(C)C
InChIInChI=1S/C26H26F3N7O/c1-14(2)36-15(3)8-18-19(27)9-16(10-22(18)36)24-21(29)13-32-26(33-24)34-25-20(28)11-17(12-31-25)35-7-6-30-5-4-23(35)37/h8-14,30H,4-7H2,1-3H3,(H,31,32,33,34)
InChIKeyBAIBMNYODHWNML-UHFFFAOYSA-N
XLogP4.87
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-fluoro-6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazepan-5-one with MolForge

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Related Compounds

4-(dimethylamino)-1-[6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-2-one
CID 134342213
4-[6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazabicyclo[3.2.2]nonan-3-one
CID 134342331
7-[2-(2,3-difluoro-4-piperazin-1-ylanilino)-5-fluoropyrimidin-4-yl]-5-fluoro-1-propan-2-ylquinolin-2-one
CID 166121047
5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 138648251
[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrimidin-5-yl]-piperazin-1-ylmethanone
CID 118700827
4-[6-[[5-fluoro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]-1,4-diazepan-5-one
CID 167655642
1-[4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-2-one
CID 177342494
1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carbonyl]piperazin-2-one
CID 118859690
1,2-diethyl-N,6-dimethylpiperidin-4-amine;6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]pyridine-3-carbaldehyde
CID 142300286
8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazin-3-one
CID 166121027
8-fluoro-6-[5-fluoro-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrimidin-4-yl]-4-propan-2-yl-1,4-benzothiazine-2,3-dione
CID 166120816
8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]-4-propan-2-yl-1,4-benzoxazin-3-one
CID 139390032

Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[5-fluoro-6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazepan-5-one (CID 142300257) is 4-[5-fluoro-6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[5-fluoro-6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[5-fluoro-6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazepan-5-one is Cc1cc2c(F)cc(-c3nc(Nc4ncc(N5CCNCCC5=O)cc4F)ncc3F)cc2n1C(C)C.
What is the InChIKey of 4-[5-fluoro-6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazepan-5-one?
The InChIKey is BAIBMNYODHWNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O/c1-14(2)36-15(3)8-18-19(27)9-16(10-22(18)36)24-21(29)13-32-26(33-24)34-25-20(28)11-17(12-31-25)35-7-6-30-5-4-23(35)37/h8-14,30H,4-7H2,1-3H3,(H,31,32,33,34).
What are the key properties of 4-[5-fluoro-6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazepan-5-one?
4-[5-fluoro-6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazepan-5-one has a molecular weight of 509.54 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-6-[[5-fluoro-4-(4-fluoro-2-methyl-1-propan-2-ylindol-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-1,4-diazepan-5-one is sourced from PubChem (CID 142300257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).