N-[(2R)-2-[[2-amino-8-[(5R)-5-[[2-amino-8-[(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2,6-dihydroxy-2-methylhexan-3-yl]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]-6-hydroxyhexyl]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl]acetamide

C44H61FN16O5 — CID 145149455

IUPACN-[(2R)-2-[[2-amino-8-[(5R)-5-[[2-amino-8-[(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2,6-dihydroxy-2-methylhexan-3-yl]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]-6-hydroxyhexyl]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl]acetamide
SMILESCCCC[C@](C)(CNC(C)=O)Nc1nc(N)nc2c(CCCC[C@H](CO)Nc3nc(N)nc4c(C(C[C@H](CO)Nc5nc(N)nc6cccnc56)C(C)(C)O)c(OC)cnc34)c(F)cnc12
InChIInChI=1S/C44H61FN16O5/c1-7-8-15-44(5,22-52-23(2)64)61-39-35-32(56-41(47)60-39)26(28(45)18-50-35)13-10-9-12-24(20-62)53-38-36-34(57-42(48)59-38)31(30(66-6)19-51-36)27(43(3,4)65)17-25(21-63)54-37-33-29(14-11-16-49-33)55-40(46)58-37/h11,14,16,18-19,24-25,27,62-63,65H,7-10,12-13,15,17,20-22H2,1-6H3,(H,52,64)(H3,46,54,55,58)(H3,47,56,60,61)(H3,48,53,57,59)/t24-,25-,27?,44-/m1/s1
InChIKeyJTNDWTHGGQPUSY-XNXNBWSNSA-N
MW913.08 g/mol
LogP4.00
Rot. Bonds23

About N-[(2R)-2-[[2-amino-8-[(5R)-5-[[2-amino-8-[(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2,6-dihydroxy-2-methylhexan-3-yl]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]-6-hydroxyhexyl]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl]acetamide

N-[(2R)-2-[[2-amino-8-[(5R)-5-[[2-amino-8-[(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2,6-dihydroxy-2-methylhexan-3-yl]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]-6-hydroxyhexyl]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl]acetamide (PubChem CID 145149455) has the molecular formula C44H61FN16O5 and a molecular weight of 913.08 g/mol. Its IUPAC name is N-[(2R)-2-[[2-amino-8-[(5R)-5-[[2-amino-8-[(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2,6-dihydroxy-2-methylhexan-3-yl]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]-6-hydroxyhexyl]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl]acetamide.

Molecular Properties

Compound NameN-[(2R)-2-[[2-amino-8-[(5R)-5-[[2-amino-8-[(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2,6-dihydroxy-2-methylhexan-3-yl]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]-6-hydroxyhexyl]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl]acetamide
PubChem CID145149455
Molecular FormulaC44H61FN16O5
Molecular Weight913.08 g/mol
Exact Mass912.50
IUPAC NameN-[(2R)-2-[[2-amino-8-[(5R)-5-[[2-amino-8-[(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2,6-dihydroxy-2-methylhexan-3-yl]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]-6-hydroxyhexyl]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl]acetamide
SMILESCCCC[C@](C)(CNC(C)=O)Nc1nc(N)nc2c(CCCC[C@H](CO)Nc3nc(N)nc4c(C(C[C@H](CO)Nc5nc(N)nc6cccnc56)C(C)(C)O)c(OC)cnc34)c(F)cnc12
InChIInChI=1S/C44H61FN16O5/c1-7-8-15-44(5,22-52-23(2)64)61-39-35-32(56-41(47)60-39)26(28(45)18-50-35)13-10-9-12-24(20-62)53-38-36-34(57-42(48)59-38)31(30(66-6)19-51-36)27(43(3,4)65)17-25(21-63)54-37-33-29(14-11-16-49-33)55-40(46)58-37/h11,14,16,18-19,24-25,27,62-63,65H,7-10,12-13,15,17,20-22H2,1-6H3,(H,52,64)(H3,46,54,55,58)(H3,47,56,60,61)(H3,48,53,57,59)/t24-,25-,27?,44-/m1/s1
InChIKeyJTNDWTHGGQPUSY-XNXNBWSNSA-N
XLogP4.00
TPSA329.18 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.08
LogP ≤ 54.00
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze N-[(2R)-2-[[2-amino-8-[(5R)-5-[[2-amino-8-[(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2,6-dihydroxy-2-methylhexan-3-yl]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]-6-hydroxyhexyl]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

6-[({(1r,4s)-1-[(1s)-2-(3-Fluoro-6-Methoxy-1,5-Naphthyridin-4-Yl)-1-Hydroxyethyl]-2-Oxabicyclo[2.2.2]oct-4-Yl}amino)methyl]-2h-Pyrido[3,2-B][1,4]oxazin-3(4h)-One
CID 74627726
6-[[[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 10256734
6-[[[1-[2-(3,7-difluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 71152871
6-[[[(3R,6S)-6-[(1R)-1-amino-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 25129265
6-[[[(3R,6S)-6-[(1S)-1-amino-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 25129266
6-[[[(3R,6S)-6-[(1S)-1-amino-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 25134040
6-[[[(3R,6S)-6-[1-amino-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 67365574
6-[[[(3R,6S)-6-[1-amino-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 67366123
6-((1-(2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl)-2-oxabicyclo[2.2.2]octan-4-ylamino)methyl)-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
CID 71152743
6-((1-(2-(6-(Dimethylamino)-7-fluoro-1,5-naphthyridin-4-yl)ethyl)-2-oxabicyclo[2.2.2]octan-4-ylamino)methyl)-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
CID 71152755
6-[[[1-[2-[3-fluoro-6-[2-(5-hydroxy-4-oxo-1H-pyridin-2-yl)ethoxy]-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 71152806
6-[[[1-[2-[6-[(2-aminocyclopropyl)methoxy]-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 71152828

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[[2-amino-8-[(5R)-5-[[2-amino-8-[(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2,6-dihydroxy-2-methylhexan-3-yl]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]-6-hydroxyhexyl]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl]acetamide?
The IUPAC name of N-[(2R)-2-[[2-amino-8-[(5R)-5-[[2-amino-8-[(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2,6-dihydroxy-2-methylhexan-3-yl]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]-6-hydroxyhexyl]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl]acetamide (CID 145149455) is N-[(2R)-2-[[2-amino-8-[(5R)-5-[[2-amino-8-[(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2,6-dihydroxy-2-methylhexan-3-yl]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]-6-hydroxyhexyl]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl]acetamide.
What is the SMILES notation for N-[(2R)-2-[[2-amino-8-[(5R)-5-[[2-amino-8-[(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2,6-dihydroxy-2-methylhexan-3-yl]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]-6-hydroxyhexyl]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl]acetamide?
The canonical SMILES for N-[(2R)-2-[[2-amino-8-[(5R)-5-[[2-amino-8-[(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2,6-dihydroxy-2-methylhexan-3-yl]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]-6-hydroxyhexyl]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl]acetamide is CCCC[C@](C)(CNC(C)=O)Nc1nc(N)nc2c(CCCC[C@H](CO)Nc3nc(N)nc4c(C(C[C@H](CO)Nc5nc(N)nc6cccnc56)C(C)(C)O)c(OC)cnc34)c(F)cnc12.
What is the InChIKey of N-[(2R)-2-[[2-amino-8-[(5R)-5-[[2-amino-8-[(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2,6-dihydroxy-2-methylhexan-3-yl]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]-6-hydroxyhexyl]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl]acetamide?
The InChIKey is JTNDWTHGGQPUSY-XNXNBWSNSA-N. The full InChI is InChI=1S/C44H61FN16O5/c1-7-8-15-44(5,22-52-23(2)64)61-39-35-32(56-41(47)60-39)26(28(45)18-50-35)13-10-9-12-24(20-62)53-38-36-34(57-42(48)59-38)31(30(66-6)19-51-36)27(43(3,4)65)17-25(21-63)54-37-33-29(14-11-16-49-33)55-40(46)58-37/h11,14,16,18-19,24-25,27,62-63,65H,7-10,12-13,15,17,20-22H2,1-6H3,(H,52,64)(H3,46,54,55,58)(H3,47,56,60,61)(H3,48,53,57,59)/t24-,25-,27?,44-/m1/s1.
What are the key properties of N-[(2R)-2-[[2-amino-8-[(5R)-5-[[2-amino-8-[(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2,6-dihydroxy-2-methylhexan-3-yl]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]-6-hydroxyhexyl]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl]acetamide?
N-[(2R)-2-[[2-amino-8-[(5R)-5-[[2-amino-8-[(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2,6-dihydroxy-2-methylhexan-3-yl]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]-6-hydroxyhexyl]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl]acetamide has a molecular weight of 913.08 g/mol, XLogP of 4.00, 23 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[[2-amino-8-[(5R)-5-[[2-amino-8-[(5R)-5-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2,6-dihydroxy-2-methylhexan-3-yl]-7-methoxypyrido[3,2-d]pyrimidin-4-yl]amino]-6-hydroxyhexyl]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylhexyl]acetamide is sourced from PubChem (CID 145149455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).