N-[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]-N-methylimidazole-1-carbothioamide

C30H32F2N10S — CID 130196728

IUPACN-[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]-N-methylimidazole-1-carbothioamide
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C(=S)n4ccnc4)C5)ncc3F)cc2n1C(C)C
InChIInChI=1S/C30H32F2N10S/c1-18(2)42-19(3)35-28-22(31)13-21(14-25(28)42)27-23(32)15-34-29(38-27)37-26-6-5-20-16-40(9-7-24(20)36-26)12-11-39(4)30(43)41-10-8-33-17-41/h5-6,8,10,13-15,17-18H,7,9,11-12,16H2,1-4H3,(H,34,36,37,38)
InChIKeyQDTMPQOORBQFIG-UHFFFAOYSA-N
MW602.72 g/mol
LogP5.12
Rot. Bonds7

About N-[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]-N-methylimidazole-1-carbothioamide

N-[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]-N-methylimidazole-1-carbothioamide (PubChem CID 130196728) has the molecular formula C30H32F2N10S and a molecular weight of 602.72 g/mol. Its IUPAC name is N-[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]-N-methylimidazole-1-carbothioamide.

Molecular Properties

Compound NameN-[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]-N-methylimidazole-1-carbothioamide
PubChem CID130196728
Molecular FormulaC30H32F2N10S
Molecular Weight602.72 g/mol
Exact Mass602.25
IUPAC NameN-[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]-N-methylimidazole-1-carbothioamide
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C(=S)n4ccnc4)C5)ncc3F)cc2n1C(C)C
InChIInChI=1S/C30H32F2N10S/c1-18(2)42-19(3)35-28-22(31)13-21(14-25(28)42)27-23(32)15-34-29(38-27)37-26-6-5-20-16-40(9-7-24(20)36-26)12-11-39(4)30(43)41-10-8-33-17-41/h5-6,8,10,13-15,17-18H,7,9,11-12,16H2,1-4H3,(H,34,36,37,38)
InChIKeyQDTMPQOORBQFIG-UHFFFAOYSA-N
XLogP5.12
TPSA92.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.72
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[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]-N-methylimidazole-1-carbothioamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[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]-N-methylimidazole-1-carbothioamide?
The IUPAC name of N-[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]-N-methylimidazole-1-carbothioamide (CID 130196728) is N-[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]-N-methylimidazole-1-carbothioamide.
What is the SMILES notation for N-[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]-N-methylimidazole-1-carbothioamide?
The canonical SMILES for N-[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]-N-methylimidazole-1-carbothioamide is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C(=S)n4ccnc4)C5)ncc3F)cc2n1C(C)C.
What is the InChIKey of N-[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]-N-methylimidazole-1-carbothioamide?
The InChIKey is QDTMPQOORBQFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N10S/c1-18(2)42-19(3)35-28-22(31)13-21(14-25(28)42)27-23(32)15-34-29(38-27)37-26-6-5-20-16-40(9-7-24(20)36-26)12-11-39(4)30(43)41-10-8-33-17-41/h5-6,8,10,13-15,17-18H,7,9,11-12,16H2,1-4H3,(H,34,36,37,38).
What are the key properties of N-[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]-N-methylimidazole-1-carbothioamide?
N-[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]-N-methylimidazole-1-carbothioamide has a molecular weight of 602.72 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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]-N-methylimidazole-1-carbothioamide is sourced from PubChem (CID 130196728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).