4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylic acid

C30H36FN9O4 — CID 68515435

IUPAC4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylic acid
SMILESCOc1ncc(Nc2ncc([C@@H](C)N3CCN(C(=O)O)CC3C)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cc1F
InChIInChI=1S/C30H36FN9O4/c1-17-15-38(30(41)42)8-9-39(17)18(2)20-11-22(27(32-13-20)37-21-12-23(31)29(43-4)33-14-21)25-26-28(36-19(3)35-25)40(16-34-26)24-7-5-6-10-44-24/h11-14,16-18,24H,5-10,15H2,1-4H3,(H,32,37)(H,41,42)/t17?,18-,24?/m1/s1
InChIKeyPETBWYLHFSRLSG-RKDDFOCISA-N
MW605.68 g/mol
LogP4.93
Rot. Bonds7

About 4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylic acid

4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 68515435) has the molecular formula C30H36FN9O4 and a molecular weight of 605.68 g/mol. Its IUPAC name is 4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylic acid
PubChem CID68515435
Molecular FormulaC30H36FN9O4
Molecular Weight605.68 g/mol
Exact Mass605.29
IUPAC Name4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylic acid
SMILESCOc1ncc(Nc2ncc([C@@H](C)N3CCN(C(=O)O)CC3C)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cc1F
InChIInChI=1S/C30H36FN9O4/c1-17-15-38(30(41)42)8-9-39(17)18(2)20-11-22(27(32-13-20)37-21-12-23(31)29(43-4)33-14-21)25-26-28(36-19(3)35-25)40(16-34-26)24-7-5-6-10-44-24/h11-14,16-18,24H,5-10,15H2,1-4H3,(H,32,37)(H,41,42)/t17?,18-,24?/m1/s1
InChIKeyPETBWYLHFSRLSG-RKDDFOCISA-N
XLogP4.93
TPSA143.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.68
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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
(E)-N-hydroxy-3-[4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]prop-2-enamide
CID 118366995
1-[1-[8-(2-Chlorophenyl)-9-[6-(difluoromethoxy)pyridin-3-yl]purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea
CID 135156137
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 160
CID 156069377
NSD2 inhibitor-1
CID 156069450
US11420970, Example 32
CID 156073361

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylic acid (CID 68515435) is 4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylic acid is COc1ncc(Nc2ncc([C@@H](C)N3CCN(C(=O)O)CC3C)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cc1F.
What is the InChIKey of 4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is PETBWYLHFSRLSG-RKDDFOCISA-N. The full InChI is InChI=1S/C30H36FN9O4/c1-17-15-38(30(41)42)8-9-39(17)18(2)20-11-22(27(32-13-20)37-21-12-23(31)29(43-4)33-14-21)25-26-28(36-19(3)35-25)40(16-34-26)24-7-5-6-10-44-24/h11-14,16-18,24H,5-10,15H2,1-4H3,(H,32,37)(H,41,42)/t17?,18-,24?/m1/s1.
What are the key properties of 4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylic acid?
4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 605.68 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 68515435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).