3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methanamine;2-[(2R)-1-methoxypropan-2-yl]oxy-N-methyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;methyl 2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate

C65H84ClN17O9 — CID 161112323

IUPAC3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methanamine;2-[(2R)-1-methoxypropan-2-yl]oxy-N-methyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;methyl 2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate
SMILESCN.CNC(=O)c1cc(N2CCC(c3c[nH]c4ncccc34)CC2)nc(O[C@H](C)COC)n1.COC[C@@H](C)Oc1nc(C(=O)OC)cc(N2CCC(c3c[nH]c4ncccc34)CC2)n1.COC[C@@H](C)Oc1nc(Cl)cc(N2CCC(c3c[nH]c4ncccc34)CC2)n1
InChIInChI=1S/C22H28N6O3.C22H27N5O4.C20H24ClN5O2.CH5N/c1-14(13-30-3)31-22-26-18(21(29)23-2)11-19(27-22)28-9-6-15(7-10-28)17-12-25-20-16(17)5-4-8-24-20;1-14(13-29-2)31-22-25-18(21(28)30-3)11-19(26-22)27-9-6-15(7-10-27)17-12-24-20-16(17)5-4-8-23-20;1-13(12-27-2)28-20-24-17(21)10-18(25-20)26-8-5-14(6-9-26)16-11-23-19-15(16)4-3-7-22-19;1-2/h4-5,8,11-12,14-15H,6-7,9-10,13H2,1-3H3,(H,23,29)(H,24,25);4-5,8,11-12,14-15H,6-7,9-10,13H2,1-3H3,(H,23,24);3-4,7,10-11,13-14H,5-6,8-9,12H2,1-2H3,(H,22,23);2H2,1H3/t2*14-;13-;/m111./s1
InChIKeyUJVXVGDTMFBRMD-XCGZPQLKSA-N
MW1282.95 g/mol
LogP8.83
Rot. Bonds20

About 3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methanamine;2-[(2R)-1-methoxypropan-2-yl]oxy-N-methyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;methyl 2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate

3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methanamine;2-[(2R)-1-methoxypropan-2-yl]oxy-N-methyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;methyl 2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate (PubChem CID 161112323) has the molecular formula C65H84ClN17O9 and a molecular weight of 1282.95 g/mol. Its IUPAC name is 3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methanamine;2-[(2R)-1-methoxypropan-2-yl]oxy-N-methyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;methyl 2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methanamine;2-[(2R)-1-methoxypropan-2-yl]oxy-N-methyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;methyl 2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate
PubChem CID161112323
Molecular FormulaC65H84ClN17O9
Molecular Weight1282.95 g/mol
Exact Mass1281.63
IUPAC Name3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methanamine;2-[(2R)-1-methoxypropan-2-yl]oxy-N-methyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;methyl 2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate
SMILESCN.CNC(=O)c1cc(N2CCC(c3c[nH]c4ncccc34)CC2)nc(O[C@H](C)COC)n1.COC[C@@H](C)Oc1nc(C(=O)OC)cc(N2CCC(c3c[nH]c4ncccc34)CC2)n1.COC[C@@H](C)Oc1nc(Cl)cc(N2CCC(c3c[nH]c4ncccc34)CC2)n1
InChIInChI=1S/C22H28N6O3.C22H27N5O4.C20H24ClN5O2.CH5N/c1-14(13-30-3)31-22-26-18(21(29)23-2)11-19(27-22)28-9-6-15(7-10-28)17-12-25-20-16(17)5-4-8-24-20;1-14(13-29-2)31-22-25-18(21(28)30-3)11-19(26-22)27-9-6-15(7-10-27)17-12-24-20-16(17)5-4-8-23-20;1-13(12-27-2)28-20-24-17(21)10-18(25-20)26-8-5-14(6-9-26)16-11-23-19-15(16)4-3-7-22-19;1-2/h4-5,8,11-12,14-15H,6-7,9-10,13H2,1-3H3,(H,23,29)(H,24,25);4-5,8,11-12,14-15H,6-7,9-10,13H2,1-3H3,(H,23,24);3-4,7,10-11,13-14H,5-6,8-9,12H2,1-2H3,(H,22,23);2H2,1H3/t2*14-;13-;/m111./s1
InChIKeyUJVXVGDTMFBRMD-XCGZPQLKSA-N
XLogP8.83
TPSA309.90 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001282.95
LogP ≤ 58.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Analyze 3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methanamine;2-[(2R)-1-methoxypropan-2-yl]oxy-N-methyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;methyl 2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methanamine;2-[(2R)-1-methoxypropan-2-yl]oxy-N-methyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;methyl 2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate?
The IUPAC name of 3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methanamine;2-[(2R)-1-methoxypropan-2-yl]oxy-N-methyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;methyl 2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate (CID 161112323) is 3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methanamine;2-[(2R)-1-methoxypropan-2-yl]oxy-N-methyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;methyl 2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate.
What is the SMILES notation for 3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methanamine;2-[(2R)-1-methoxypropan-2-yl]oxy-N-methyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;methyl 2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate?
The canonical SMILES for 3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methanamine;2-[(2R)-1-methoxypropan-2-yl]oxy-N-methyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;methyl 2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate is CN.CNC(=O)c1cc(N2CCC(c3c[nH]c4ncccc34)CC2)nc(O[C@H](C)COC)n1.COC[C@@H](C)Oc1nc(C(=O)OC)cc(N2CCC(c3c[nH]c4ncccc34)CC2)n1.COC[C@@H](C)Oc1nc(Cl)cc(N2CCC(c3c[nH]c4ncccc34)CC2)n1.
What is the InChIKey of 3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methanamine;2-[(2R)-1-methoxypropan-2-yl]oxy-N-methyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;methyl 2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate?
The InChIKey is UJVXVGDTMFBRMD-XCGZPQLKSA-N. The full InChI is InChI=1S/C22H28N6O3.C22H27N5O4.C20H24ClN5O2.CH5N/c1-14(13-30-3)31-22-26-18(21(29)23-2)11-19(27-22)28-9-6-15(7-10-28)17-12-25-20-16(17)5-4-8-24-20;1-14(13-29-2)31-22-25-18(21(28)30-3)11-19(26-22)27-9-6-15(7-10-27)17-12-24-20-16(17)5-4-8-23-20;1-13(12-27-2)28-20-24-17(21)10-18(25-20)26-8-5-14(6-9-26)16-11-23-19-15(16)4-3-7-22-19;1-2/h4-5,8,11-12,14-15H,6-7,9-10,13H2,1-3H3,(H,23,29)(H,24,25);4-5,8,11-12,14-15H,6-7,9-10,13H2,1-3H3,(H,23,24);3-4,7,10-11,13-14H,5-6,8-9,12H2,1-2H3,(H,22,23);2H2,1H3/t2*14-;13-;/m111./s1.
What are the key properties of 3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methanamine;2-[(2R)-1-methoxypropan-2-yl]oxy-N-methyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;methyl 2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate?
3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methanamine;2-[(2R)-1-methoxypropan-2-yl]oxy-N-methyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;methyl 2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate has a molecular weight of 1282.95 g/mol, XLogP of 8.83, 20 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-chloro-2-[(2R)-1-methoxypropan-2-yl]oxypyrimidin-4-yl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridine;methanamine;2-[(2R)-1-methoxypropan-2-yl]oxy-N-methyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide;methyl 2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 161112323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).