tert-butyl (3S)-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-carboxylate

C34H44FN9O4 — CID 68516009

IUPACtert-butyl (3S)-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-carboxylate
SMILESCOc1ncc(Nc2ncc([C@@H](C)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cc1F
InChIInChI=1S/C34H44FN9O4/c1-20-18-42(33(45)48-34(4,5)6)11-12-43(20)21(2)23-14-25(30(36-16-23)41-24-15-26(35)32(46-7)37-17-24)28-29-31(40-22(3)39-28)44(19-38-29)27-10-8-9-13-47-27/h14-17,19-21,27H,8-13,18H2,1-7H3,(H,36,41)/t20-,21+,27?/m0/s1
InChIKeyDEONFWRZIKXGLW-QVRKZYGESA-N
MW661.78 g/mol
LogP6.18
Rot. Bonds7

About tert-butyl (3S)-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-carboxylate

tert-butyl (3S)-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-carboxylate (PubChem CID 68516009) has the molecular formula C34H44FN9O4 and a molecular weight of 661.78 g/mol. Its IUPAC name is tert-butyl (3S)-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-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-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-carboxylate
PubChem CID68516009
Molecular FormulaC34H44FN9O4
Molecular Weight661.78 g/mol
Exact Mass661.35
IUPAC Nametert-butyl (3S)-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-carboxylate
SMILESCOc1ncc(Nc2ncc([C@@H](C)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cc1F
InChIInChI=1S/C34H44FN9O4/c1-20-18-42(33(45)48-34(4,5)6)11-12-43(20)21(2)23-14-25(30(36-16-23)41-24-15-26(35)32(46-7)37-17-24)28-29-31(40-22(3)39-28)44(19-38-29)27-10-8-9-13-47-27/h14-17,19-21,27H,8-13,18H2,1-7H3,(H,36,41)/t20-,21+,27?/m0/s1
InChIKeyDEONFWRZIKXGLW-QVRKZYGESA-N
XLogP6.18
TPSA132.65 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.78
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-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-carboxylate?
The IUPAC name of tert-butyl (3S)-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-carboxylate (CID 68516009) is tert-butyl (3S)-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-carboxylate.
What is the SMILES notation for tert-butyl (3S)-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-carboxylate?
The canonical SMILES for tert-butyl (3S)-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-carboxylate is COc1ncc(Nc2ncc([C@@H](C)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cc1F.
What is the InChIKey of tert-butyl (3S)-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-carboxylate?
The InChIKey is DEONFWRZIKXGLW-QVRKZYGESA-N. The full InChI is InChI=1S/C34H44FN9O4/c1-20-18-42(33(45)48-34(4,5)6)11-12-43(20)21(2)23-14-25(30(36-16-23)41-24-15-26(35)32(46-7)37-17-24)28-29-31(40-22(3)39-28)44(19-38-29)27-10-8-9-13-47-27/h14-17,19-21,27H,8-13,18H2,1-7H3,(H,36,41)/t20-,21+,27?/m0/s1.
What are the key properties of tert-butyl (3S)-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-carboxylate?
tert-butyl (3S)-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-carboxylate has a molecular weight of 661.78 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-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-carboxylate is sourced from PubChem (CID 68516009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).