6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxybut-3-en-2-yl]oxypyrimidine-4-carboxamide

C28H38N8O5 — CID 145103458

IUPAC6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxybut-3-en-2-yl]oxypyrimidine-4-carboxamide
SMILESC=C[C@H](COC)Oc1nc(C(=O)N[C@H](C)CO)cc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1
InChIInChI=1S/C28H38N8O5/c1-5-21(16-39-4)41-28-33-22(27(38)32-18(2)14-37)11-25(34-28)36-8-6-19(7-9-36)15-40-24-10-20(12-30-26(24)29)23-13-35(3)17-31-23/h5,10-13,17-19,21,37H,1,6-9,14-16H2,2-4H3,(H2,29,30)(H,32,38)/t18-,21-/m1/s1
InChIKeyIZTPQIICTSRCMQ-WIYYLYMNSA-N
MW566.66 g/mol
LogP1.84
Rot. Bonds13

About 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxybut-3-en-2-yl]oxypyrimidine-4-carboxamide

6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxybut-3-en-2-yl]oxypyrimidine-4-carboxamide (PubChem CID 145103458) has the molecular formula C28H38N8O5 and a molecular weight of 566.66 g/mol. Its IUPAC name is 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxybut-3-en-2-yl]oxypyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxybut-3-en-2-yl]oxypyrimidine-4-carboxamide
PubChem CID145103458
Molecular FormulaC28H38N8O5
Molecular Weight566.66 g/mol
Exact Mass566.30
IUPAC Name6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxybut-3-en-2-yl]oxypyrimidine-4-carboxamide
SMILESC=C[C@H](COC)Oc1nc(C(=O)N[C@H](C)CO)cc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1
InChIInChI=1S/C28H38N8O5/c1-5-21(16-39-4)41-28-33-22(27(38)32-18(2)14-37)11-25(34-28)36-8-6-19(7-9-36)15-40-24-10-20(12-30-26(24)29)23-13-35(3)17-31-23/h5,10-13,17-19,21,37H,1,6-9,14-16H2,2-4H3,(H2,29,30)(H,32,38)/t18-,21-/m1/s1
InChIKeyIZTPQIICTSRCMQ-WIYYLYMNSA-N
XLogP1.84
TPSA162.77 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.66
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxybut-3-en-2-yl]oxypyrimidine-4-carboxamide with MolForge

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Related Compounds

4-amino-2-(furan-2-yl)-6-[(2S)-2-hydroxypropoxy]-N-[(3-methyl-2-pyridinyl)methyl]pyrimidine-5-carboxamide
CID 147319722
US9593097, Example 223
CID 121409037
US9593097, Example 246
CID 121409058
US9593097, Example 299
CID 121409186
US9593097, Example 279
CID 121409238
US9593097, Example 300
CID 121409465
US9593097, Example 290
CID 121409511
Axl-IN-15
CID 121409518
US9593097, Example 301
CID 121409523
US9593097, Example 219
CID 121409533
US9593097, Example 291
CID 121409552
US9593097, Example 292
CID 121409626

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxybut-3-en-2-yl]oxypyrimidine-4-carboxamide?
The IUPAC name of 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxybut-3-en-2-yl]oxypyrimidine-4-carboxamide (CID 145103458) is 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxybut-3-en-2-yl]oxypyrimidine-4-carboxamide.
What is the SMILES notation for 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxybut-3-en-2-yl]oxypyrimidine-4-carboxamide?
The canonical SMILES for 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxybut-3-en-2-yl]oxypyrimidine-4-carboxamide is C=C[C@H](COC)Oc1nc(C(=O)N[C@H](C)CO)cc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1.
What is the InChIKey of 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxybut-3-en-2-yl]oxypyrimidine-4-carboxamide?
The InChIKey is IZTPQIICTSRCMQ-WIYYLYMNSA-N. The full InChI is InChI=1S/C28H38N8O5/c1-5-21(16-39-4)41-28-33-22(27(38)32-18(2)14-37)11-25(34-28)36-8-6-19(7-9-36)15-40-24-10-20(12-30-26(24)29)23-13-35(3)17-31-23/h5,10-13,17-19,21,37H,1,6-9,14-16H2,2-4H3,(H2,29,30)(H,32,38)/t18-,21-/m1/s1.
What are the key properties of 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxybut-3-en-2-yl]oxypyrimidine-4-carboxamide?
6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxybut-3-en-2-yl]oxypyrimidine-4-carboxamide has a molecular weight of 566.66 g/mol, XLogP of 1.84, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]-2-[(2R)-1-methoxybut-3-en-2-yl]oxypyrimidine-4-carboxamide is sourced from PubChem (CID 145103458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).