6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxy-3-[[1-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]azetidin-3-yl]amino]propan-2-yl]pyrimidine-4-carboxamide

C51H63F2N15O7 — CID 126683932

IUPAC6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxy-3-[[1-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]azetidin-3-yl]amino]propan-2-yl]pyrimidine-4-carboxamide
SMILESCOC[C@@H](C)Oc1nc(C(=O)N2CC(NC[C@H](CO)NC(=O)c3cc(N4CCC(COc5cc(-c6cn(C)cn6)cnc5N)CC4)nc(OC[C@H]4CC4(F)F)n3)C2)cc(N2CCC(c3c[nH]c4ncccc34)CC2)n1
InChIInChI=1S/C51H63F2N15O7/c1-30(26-72-3)75-50-62-40(17-44(64-50)67-13-8-32(9-14-67)38-21-58-46-37(38)5-4-10-55-46)48(71)68-22-36(23-68)56-20-35(25-69)60-47(70)39-16-43(63-49(61-39)74-28-34-18-51(34,52)53)66-11-6-31(7-12-66)27-73-42-15-33(19-57-45(42)54)41-24-65(2)29-59-41/h4-5,10,15-17,19,21,24,29-32,34-36,56,69H,6-9,11-14,18,20,22-23,25-28H2,1-3H3,(H2,54,57)(H,55,58)(H,60,70)/t30-,34-,35-/m1/s1
InChIKeyPCHNKNZRFNCNSJ-KVFIQDKASA-N
MW1036.16 g/mol
LogP3.85
Rot. Bonds21

About 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxy-3-[[1-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]azetidin-3-yl]amino]propan-2-yl]pyrimidine-4-carboxamide

6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxy-3-[[1-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]azetidin-3-yl]amino]propan-2-yl]pyrimidine-4-carboxamide (PubChem CID 126683932) has the molecular formula C51H63F2N15O7 and a molecular weight of 1036.16 g/mol. Its IUPAC name is 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxy-3-[[1-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]azetidin-3-yl]amino]propan-2-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxy-3-[[1-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]azetidin-3-yl]amino]propan-2-yl]pyrimidine-4-carboxamide
PubChem CID126683932
Molecular FormulaC51H63F2N15O7
Molecular Weight1036.16 g/mol
Exact Mass1035.50
IUPAC Name6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxy-3-[[1-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]azetidin-3-yl]amino]propan-2-yl]pyrimidine-4-carboxamide
SMILESCOC[C@@H](C)Oc1nc(C(=O)N2CC(NC[C@H](CO)NC(=O)c3cc(N4CCC(COc5cc(-c6cn(C)cn6)cnc5N)CC4)nc(OC[C@H]4CC4(F)F)n3)C2)cc(N2CCC(c3c[nH]c4ncccc34)CC2)n1
InChIInChI=1S/C51H63F2N15O7/c1-30(26-72-3)75-50-62-40(17-44(64-50)67-13-8-32(9-14-67)38-21-58-46-37(38)5-4-10-55-46)48(71)68-22-36(23-68)56-20-35(25-69)60-47(70)39-16-43(63-49(61-39)74-28-34-18-51(34,52)53)66-11-6-31(7-12-66)27-73-42-15-33(19-57-45(42)54)41-24-65(2)29-59-41/h4-5,10,15-17,19,21,24,29-32,34-36,56,69H,6-9,11-14,18,20,22-23,25-28H2,1-3H3,(H2,54,57)(H,55,58)(H,60,70)/t30-,34-,35-/m1/s1
InChIKeyPCHNKNZRFNCNSJ-KVFIQDKASA-N
XLogP3.85
TPSA262.04 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.16
LogP ≤ 53.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxy-3-[[1-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]azetidin-3-yl]amino]propan-2-yl]pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxy-3-[[1-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]azetidin-3-yl]amino]propan-2-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxy-3-[[1-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]azetidin-3-yl]amino]propan-2-yl]pyrimidine-4-carboxamide (CID 126683932) is 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxy-3-[[1-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]azetidin-3-yl]amino]propan-2-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxy-3-[[1-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]azetidin-3-yl]amino]propan-2-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxy-3-[[1-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]azetidin-3-yl]amino]propan-2-yl]pyrimidine-4-carboxamide is COC[C@@H](C)Oc1nc(C(=O)N2CC(NC[C@H](CO)NC(=O)c3cc(N4CCC(COc5cc(-c6cn(C)cn6)cnc5N)CC4)nc(OC[C@H]4CC4(F)F)n3)C2)cc(N2CCC(c3c[nH]c4ncccc34)CC2)n1.
What is the InChIKey of 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxy-3-[[1-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]azetidin-3-yl]amino]propan-2-yl]pyrimidine-4-carboxamide?
The InChIKey is PCHNKNZRFNCNSJ-KVFIQDKASA-N. The full InChI is InChI=1S/C51H63F2N15O7/c1-30(26-72-3)75-50-62-40(17-44(64-50)67-13-8-32(9-14-67)38-21-58-46-37(38)5-4-10-55-46)48(71)68-22-36(23-68)56-20-35(25-69)60-47(70)39-16-43(63-49(61-39)74-28-34-18-51(34,52)53)66-11-6-31(7-12-66)27-73-42-15-33(19-57-45(42)54)41-24-65(2)29-59-41/h4-5,10,15-17,19,21,24,29-32,34-36,56,69H,6-9,11-14,18,20,22-23,25-28H2,1-3H3,(H2,54,57)(H,55,58)(H,60,70)/t30-,34-,35-/m1/s1.
What are the key properties of 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxy-3-[[1-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]azetidin-3-yl]amino]propan-2-yl]pyrimidine-4-carboxamide?
6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxy-3-[[1-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]azetidin-3-yl]amino]propan-2-yl]pyrimidine-4-carboxamide has a molecular weight of 1036.16 g/mol, XLogP of 3.85, 21 rotatable bonds, 5 hydrogen bond donors, and 19 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]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxy-3-[[1-[2-[(2R)-1-methoxypropan-2-yl]oxy-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carbonyl]azetidin-3-yl]amino]propan-2-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 126683932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).