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

C29H34FN9O4 — CID 68513982

IUPAC4-[(1R)-1-[6-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]ethyl]piperazine-1-carboxylic acid
SMILESCOc1ncc(Nc2ncc([C@@H](C)N3CCN(C(=O)O)CC3)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cc1F
InChIInChI=1S/C29H34FN9O4/c1-17(37-7-9-38(10-8-37)29(40)41)19-12-21(26(31-14-19)36-20-13-22(30)28(42-3)32-15-20)24-25-27(35-18(2)34-24)39(16-33-25)23-6-4-5-11-43-23/h12-17,23H,4-11H2,1-3H3,(H,31,36)(H,40,41)/t17-,23?/m1/s1
InChIKeyMOBNDVDNFPZWBZ-LIXIDFRTSA-N
MW591.65 g/mol
LogP4.54
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]piperazine-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]piperazine-1-carboxylic acid (PubChem CID 68513982) has the molecular formula C29H34FN9O4 and a molecular weight of 591.65 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]piperazine-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]piperazine-1-carboxylic acid
PubChem CID68513982
Molecular FormulaC29H34FN9O4
Molecular Weight591.65 g/mol
Exact Mass591.27
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]piperazine-1-carboxylic acid
SMILESCOc1ncc(Nc2ncc([C@@H](C)N3CCN(C(=O)O)CC3)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cc1F
InChIInChI=1S/C29H34FN9O4/c1-17(37-7-9-38(10-8-37)29(40)41)19-12-21(26(31-14-19)36-20-13-22(30)28(42-3)32-15-20)24-25-27(35-18(2)34-24)39(16-33-25)23-6-4-5-11-43-23/h12-17,23H,4-11H2,1-3H3,(H,31,36)(H,40,41)/t17-,23?/m1/s1
InChIKeyMOBNDVDNFPZWBZ-LIXIDFRTSA-N
XLogP4.54
TPSA143.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.65
LogP ≤ 54.54
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]piperazine-1-carboxylic acid with MolForge

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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]piperazine-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]piperazine-1-carboxylic acid (CID 68513982) 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]piperazine-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]piperazine-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]piperazine-1-carboxylic acid is COc1ncc(Nc2ncc([C@@H](C)N3CCN(C(=O)O)CC3)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]piperazine-1-carboxylic acid?
The InChIKey is MOBNDVDNFPZWBZ-LIXIDFRTSA-N. The full InChI is InChI=1S/C29H34FN9O4/c1-17(37-7-9-38(10-8-37)29(40)41)19-12-21(26(31-14-19)36-20-13-22(30)28(42-3)32-15-20)24-25-27(35-18(2)34-24)39(16-33-25)23-6-4-5-11-43-23/h12-17,23H,4-11H2,1-3H3,(H,31,36)(H,40,41)/t17-,23?/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]piperazine-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]piperazine-1-carboxylic acid has a molecular weight of 591.65 g/mol, XLogP of 4.54, 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]piperazine-1-carboxylic acid is sourced from PubChem (CID 68513982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).