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

C28H38FN7O3 — CID 141289510

IUPACtert-butyl (3S)-4-[(1R)-1-[6-fluoro-5-[2-methyl-9-[(2R)-oxan-2-yl]purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate
SMILESCc1nc(-c2cc([C@@H](C)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)cnc2F)c2ncn([C@H]3CCCCO3)c2n1
InChIInChI=1S/C28H38FN7O3/c1-17-15-34(27(37)39-28(4,5)6)10-11-35(17)18(2)20-13-21(25(29)30-14-20)23-24-26(33-19(3)32-23)36(16-31-24)22-9-7-8-12-38-22/h13-14,16-18,22H,7-12,15H2,1-6H3/t17-,18+,22+/m0/s1
InChIKeyRBTAETJOTPUPGD-NJNPRVFISA-N
MW539.66 g/mol
LogP5.04
Rot. Bonds4

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

tert-butyl (3S)-4-[(1R)-1-[6-fluoro-5-[2-methyl-9-[(2R)-oxan-2-yl]purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate (PubChem CID 141289510) has the molecular formula C28H38FN7O3 and a molecular weight of 539.66 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(1R)-1-[6-fluoro-5-[2-methyl-9-[(2R)-oxan-2-yl]purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[(1R)-1-[6-fluoro-5-[2-methyl-9-[(2R)-oxan-2-yl]purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate
PubChem CID141289510
Molecular FormulaC28H38FN7O3
Molecular Weight539.66 g/mol
Exact Mass539.30
IUPAC Nametert-butyl (3S)-4-[(1R)-1-[6-fluoro-5-[2-methyl-9-[(2R)-oxan-2-yl]purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate
SMILESCc1nc(-c2cc([C@@H](C)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)cnc2F)c2ncn([C@H]3CCCCO3)c2n1
InChIInChI=1S/C28H38FN7O3/c1-17-15-34(27(37)39-28(4,5)6)10-11-35(17)18(2)20-13-21(25(29)30-14-20)23-24-26(33-19(3)32-23)36(16-31-24)22-9-7-8-12-38-22/h13-14,16-18,22H,7-12,15H2,1-6H3/t17-,18+,22+/m0/s1
InChIKeyRBTAETJOTPUPGD-NJNPRVFISA-N
XLogP5.04
TPSA98.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

US10703755, Example 109
CID 132077032
ethyl 4-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl]piperazine-1-carboxylate
CID 44431998
US10703755, Example 110
CID 138676843
US11420970, Example 29
CID 156073304
US11420970, Example 23
CID 156073366
8-(2-Aminopyrimidin-5-yl)-3-methyl-1-(oxan-4-yl)imidazo[4,5-c][1,5]naphthyridin-2-one
CID 58379535
8-[6-(Dimethylamino)-3-pyridinyl]-3-methyl-1-(oxan-4-yl)imidazo[4,5-c][1,5]naphthyridin-2-one
CID 58379536
US9725449, Example 268
CID 122687154
methyl N-[4,6-diamino-2-[3-[(2-fluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 162651533
Methyl 4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate
CID 58299647
8-(2-Methoxypyrimidin-5-yl)-3-methyl-1-(oxan-4-yl)imidazo[4,5-c][1,5]naphthyridin-2-one
CID 58379562
8-(2-Methoxypyrimidin-5-yl)-3-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c][1,5]naphthyridin-2-one
CID 58379573

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(1R)-1-[6-fluoro-5-[2-methyl-9-[(2R)-oxan-2-yl]purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[(1R)-1-[6-fluoro-5-[2-methyl-9-[(2R)-oxan-2-yl]purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate (CID 141289510) is tert-butyl (3S)-4-[(1R)-1-[6-fluoro-5-[2-methyl-9-[(2R)-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-fluoro-5-[2-methyl-9-[(2R)-oxan-2-yl]purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[(1R)-1-[6-fluoro-5-[2-methyl-9-[(2R)-oxan-2-yl]purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate is Cc1nc(-c2cc([C@@H](C)N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)cnc2F)c2ncn([C@H]3CCCCO3)c2n1.
What is the InChIKey of tert-butyl (3S)-4-[(1R)-1-[6-fluoro-5-[2-methyl-9-[(2R)-oxan-2-yl]purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is RBTAETJOTPUPGD-NJNPRVFISA-N. The full InChI is InChI=1S/C28H38FN7O3/c1-17-15-34(27(37)39-28(4,5)6)10-11-35(17)18(2)20-13-21(25(29)30-14-20)23-24-26(33-19(3)32-23)36(16-31-24)22-9-7-8-12-38-22/h13-14,16-18,22H,7-12,15H2,1-6H3/t17-,18+,22+/m0/s1.
What are the key properties of tert-butyl (3S)-4-[(1R)-1-[6-fluoro-5-[2-methyl-9-[(2R)-oxan-2-yl]purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[(1R)-1-[6-fluoro-5-[2-methyl-9-[(2R)-oxan-2-yl]purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 539.66 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[(1R)-1-[6-fluoro-5-[2-methyl-9-[(2R)-oxan-2-yl]purin-6-yl]-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 141289510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).