N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2S)-morpholin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine

C29H34F2N8O — CID 130196707

IUPACN-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2S)-morpholin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C[C@@H]4CNCCO4)C5)ncc3F)cc2n1C(C)(C)C
InChIInChI=1S/C29H34F2N8O/c1-17-34-27-21(30)11-19(12-24(27)39(17)29(2,3)4)26-22(31)14-33-28(37-26)36-25-6-5-18-15-38(9-7-23(18)35-25)16-20-13-32-8-10-40-20/h5-6,11-12,14,20,32H,7-10,13,15-16H2,1-4H3,(H,33,35,36,37)/t20-/m0/s1
InChIKeyLQHMJVOJVOLFTJ-FQEVSTJZSA-N
MW548.64 g/mol
LogP4.32
Rot. Bonds5

About N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2S)-morpholin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine

N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2S)-morpholin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine (PubChem CID 130196707) has the molecular formula C29H34F2N8O and a molecular weight of 548.64 g/mol. Its IUPAC name is N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2S)-morpholin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine.

Molecular Properties

Compound NameN-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2S)-morpholin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
PubChem CID130196707
Molecular FormulaC29H34F2N8O
Molecular Weight548.64 g/mol
Exact Mass548.28
IUPAC NameN-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2S)-morpholin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C[C@@H]4CNCCO4)C5)ncc3F)cc2n1C(C)(C)C
InChIInChI=1S/C29H34F2N8O/c1-17-34-27-21(30)11-19(12-24(27)39(17)29(2,3)4)26-22(31)14-33-28(37-26)36-25-6-5-18-15-38(9-7-23(18)35-25)16-20-13-32-8-10-40-20/h5-6,11-12,14,20,32H,7-10,13,15-16H2,1-4H3,(H,33,35,36,37)/t20-/m0/s1
InChIKeyLQHMJVOJVOLFTJ-FQEVSTJZSA-N
XLogP4.32
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2S)-morpholin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2S)-morpholin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?
The IUPAC name of N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2S)-morpholin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine (CID 130196707) is N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2S)-morpholin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine.
What is the SMILES notation for N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2S)-morpholin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?
The canonical SMILES for N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2S)-morpholin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C[C@@H]4CNCCO4)C5)ncc3F)cc2n1C(C)(C)C.
What is the InChIKey of N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2S)-morpholin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?
The InChIKey is LQHMJVOJVOLFTJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H34F2N8O/c1-17-34-27-21(30)11-19(12-24(27)39(17)29(2,3)4)26-22(31)14-33-28(37-26)36-25-6-5-18-15-38(9-7-23(18)35-25)16-20-13-32-8-10-40-20/h5-6,11-12,14,20,32H,7-10,13,15-16H2,1-4H3,(H,33,35,36,37)/t20-/m0/s1.
What are the key properties of N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2S)-morpholin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine?
N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2S)-morpholin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine has a molecular weight of 548.64 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[[(2S)-morpholin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine is sourced from PubChem (CID 130196707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).