[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide

C27H29F2N9OS — CID 130196695

IUPAC[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCS(C)(=O)=NC#N)C5)ncc3F)cc2n1C(C)C
InChIInChI=1S/C27H29F2N9OS/c1-16(2)38-17(3)33-26-20(28)11-19(12-23(26)38)25-21(29)13-31-27(36-25)35-24-6-5-18-14-37(8-7-22(18)34-24)9-10-40(4,39)32-15-30/h5-6,11-13,16H,7-10,14H2,1-4H3,(H,31,34,35,36)
InChIKeyPEMNVVTZKGRLSX-UHFFFAOYSA-N
MW565.65 g/mol
LogP4.74
Rot. Bonds7

About [2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide

[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 130196695) has the molecular formula C27H29F2N9OS and a molecular weight of 565.65 g/mol. Its IUPAC name is [2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide
PubChem CID130196695
Molecular FormulaC27H29F2N9OS
Molecular Weight565.65 g/mol
Exact Mass565.22
IUPAC Name[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCS(C)(=O)=NC#N)C5)ncc3F)cc2n1C(C)C
InChIInChI=1S/C27H29F2N9OS/c1-16(2)38-17(3)33-26-20(28)11-19(12-23(26)38)25-21(29)13-31-27(36-25)35-24-6-5-18-14-37(8-7-22(18)34-24)9-10-40(4,39)32-15-30/h5-6,11-13,16H,7-10,14H2,1-4H3,(H,31,34,35,36)
InChIKeyPEMNVVTZKGRLSX-UHFFFAOYSA-N
XLogP4.74
TPSA124.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.65
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide (CID 130196695) is [2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCS(C)(=O)=NC#N)C5)ncc3F)cc2n1C(C)C.
What is the InChIKey of [2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is PEMNVVTZKGRLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N9OS/c1-16(2)38-17(3)33-26-20(28)11-19(12-23(26)38)25-21(29)13-31-27(36-25)35-24-6-5-18-14-37(8-7-22(18)34-24)9-10-40(4,39)32-15-30/h5-6,11-13,16H,7-10,14H2,1-4H3,(H,31,34,35,36).
What are the key properties of [2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide?
[2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 565.65 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 130196695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).