tert-butyl (3S)-4-[2-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate

C34H44FN9O4 — CID 123580513

IUPACtert-butyl (3S)-4-[2-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ncc(Nc2ncc(CCN3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cc1F
InChIInChI=1S/C34H44FN9O4/c1-21-19-43(33(45)48-34(3,4)5)13-12-42(21)11-10-23-15-25(30(36-17-23)41-24-16-26(35)32(46-6)37-18-24)28-29-31(40-22(2)39-28)44(20-38-29)27-9-7-8-14-47-27/h15-18,20-21,27H,7-14,19H2,1-6H3,(H,36,41)/t21-,27?/m0/s1
InChIKeyGSVBLPHLTAVCRE-LWAJAQLZSA-N
MW661.78 g/mol
LogP5.67
Rot. Bonds8

About tert-butyl (3S)-4-[2-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[2-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate (PubChem CID 123580513) has the molecular formula C34H44FN9O4 and a molecular weight of 661.78 g/mol. Its IUPAC name is tert-butyl (3S)-4-[2-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[2-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate
PubChem CID123580513
Molecular FormulaC34H44FN9O4
Molecular Weight661.78 g/mol
Exact Mass661.35
IUPAC Nametert-butyl (3S)-4-[2-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ncc(Nc2ncc(CCN3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cc1F
InChIInChI=1S/C34H44FN9O4/c1-21-19-43(33(45)48-34(3,4)5)13-12-42(21)11-10-23-15-25(30(36-17-23)41-24-16-26(35)32(46-6)37-18-24)28-29-31(40-22(2)39-28)44(20-38-29)27-9-7-8-14-47-27/h15-18,20-21,27H,7-14,19H2,1-6H3,(H,36,41)/t21-,27?/m0/s1
InChIKeyGSVBLPHLTAVCRE-LWAJAQLZSA-N
XLogP5.67
TPSA132.65 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.78
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (3S)-4-[2-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[3-(4-Amino-6-methyl-1,3,5-triazin-2-yl)-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]propan-2-ol
CID 66788835
N-[5-[4-(dimethylamino)piperidin-1-yl]-6-methoxy-2-pyridinyl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 90654466
3-(6-ethoxy-3-pyridinyl)-N-[(4-ethylphenyl)methyl]imidazo[4,5-b]pyridin-6-amine
CID 42602630
4-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-2-[(6-methoxy-3-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 66788776
3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(5-fluoro-6-methoxy-3-pyridinyl)-6-(4-propan-2-ylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-amine
CID 66788911
4-[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]imidazo[1,2-a]pyridin-6-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 66790135
1-[1-[8-(2-Chlorophenyl)-9-[6-(difluoromethoxy)pyridin-3-yl]purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)urea
CID 135156443
US11420970, Example 32
CID 156073361
n-(5-Fluoro-6-methoxypyridin-3-yl)-3-(2-methyl-9h-purin-6-yl)-5-((r)-1-(4-(methylsulfonyl)piperazin-1-yl)ethyl)pyridin-2-amine
CID 59548340
US11420968, Example F42
CID 156069920
6-[4-[2-(3,4-Difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-13-propan-2-yloxy-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 11488138
1-Ethyl-3-[7-(6-methoxy-3-pyridinyl)-5-(5-methylpyrimidin-2-yl)imidazo[1,2-a]pyridin-2-yl]urea
CID 44555360

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[2-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[2-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate (CID 123580513) is tert-butyl (3S)-4-[2-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[2-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[2-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate is COc1ncc(Nc2ncc(CCN3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cc1F.
What is the InChIKey of tert-butyl (3S)-4-[2-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is GSVBLPHLTAVCRE-LWAJAQLZSA-N. The full InChI is InChI=1S/C34H44FN9O4/c1-21-19-43(33(45)48-34(3,4)5)13-12-42(21)11-10-23-15-25(30(36-17-23)41-24-16-26(35)32(46-6)37-18-24)28-29-31(40-22(2)39-28)44(20-38-29)27-9-7-8-14-47-27/h15-18,20-21,27H,7-14,19H2,1-6H3,(H,36,41)/t21-,27?/m0/s1.
What are the key properties of tert-butyl (3S)-4-[2-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[2-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 661.78 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[2-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 123580513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).