SDIPXPXALWLZHT-GTJYFZDJSA-N

C₄₈H₆₀F₂N₁₆O₇ — CID 126683900

About SDIPXPXALWLZHT-GTJYFZDJSA-N

SDIPXPXALWLZHT-GTJYFZDJSA-N (PubChem CID 126683900) has the molecular formula C₄₈H₆₀F₂N₁₆O₇ and a molecular weight of 1011.11 g/mol. Its IUPAC name is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[2-[3-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-6-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]pyrimidin-4-yl]piperidin-4-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]-6-[(2R)-1-methoxypropan-2-yl]oxy-1,3,5-triazine-2-carboxamide.

Molecular Properties

• Compound Name: SDIPXPXALWLZHT-GTJYFZDJSA-N
• PubChem CID: 126683900
• Molecular Formula: C₄₈H₆₀F₂N₁₆O₇
• Molecular Weight: 1011.11 g/mol
• Exact Mass: 1010.48
• IUPAC Name: 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[2-[3-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-6-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]pyrimidin-4-yl]piperidin-4-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]-6-[(2R)-1-methoxypropan-2-yl]oxy-1,3,5-triazine-2-carboxamide
• SMILES: COC[C@@H](C)Oc1nc(C(=O)NCCn2nc(C3CCN(c4cc(C(=O)N[C@H](C)CO)nc(OCC5CC5(F)F)n4)CC3)c3cccnc32)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1
• InChI: InChI=1S/C48H60F2N16O7/c1-28(23-67)56-43(68)35-19-38(58-46(57-35)72-26-33-20-48(33,49)50)64-15-9-31(10-16-64)39-34-6-5-11-52-42(34)66(62-39)17-12-53-44(69)41-59-45(61-47(60-41)73-29(2)24-70-4)65-13-7-30(8-14-65)25-71-37-18-32(21-54-40(37)51)36-22-63(3)27-55-36/h5-6,11,18-19,21-22,27-31,33,67H,7-10,12-17,20,23-26H2,1-4H3,(H2,51,54)(H,53,69)(H,56,68)/t28-,29-,33?/m1/s1
• InChIKey: SDIPXPXALWLZHT-GTJYFZDJSA-N
• XLogP: 3.45
• TPSA: 273.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.11
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of SDIPXPXALWLZHT-GTJYFZDJSA-N?

The IUPAC name of SDIPXPXALWLZHT-GTJYFZDJSA-N (CID 126683900) is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-[2-[3-[1-[2-[(2,2-difluorocyclopropyl)methoxy]-6-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]pyrimidin-4-yl]piperidin-4-yl]pyrazolo[3,4-b]pyridin-1-yl]ethyl]-6-[(2R)-1-methoxypropan-2-yl]oxy-1,3,5-triazine-2-carboxamide.

What is the SMILES notation for SDIPXPXALWLZHT-GTJYFZDJSA-N?

The canonical SMILES for SDIPXPXALWLZHT-GTJYFZDJSA-N is COC[C@@H](C)Oc1nc(C(=O)NCCn2nc(C3CCN(c4cc(C(=O)N[C@H](C)CO)nc(OCC5CC5(F)F)n4)CC3)c3cccnc32)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1.

What is the InChIKey of SDIPXPXALWLZHT-GTJYFZDJSA-N?

The InChIKey is SDIPXPXALWLZHT-GTJYFZDJSA-N. The full InChI is InChI=1S/C48H60F2N16O7/c1-28(23-67)56-43(68)35-19-38(58-46(57-35)72-26-33-20-48(33,49)50)64-15-9-31(10-16-64)39-34-6-5-11-52-42(34)66(62-39)17-12-53-44(69)41-59-45(61-47(60-41)73-29(2)24-70-4)65-13-7-30(8-14-65)25-71-37-18-32(21-54-40(37)51)36-22-63(3)27-55-36/h5-6,11,18-19,21-22,27-31,33,67H,7-10,12-17,20,23-26H2,1-4H3,(H2,51,54)(H,53,69)(H,56,68)/t28-,29-,33?/m1/s1.

What are the key properties of SDIPXPXALWLZHT-GTJYFZDJSA-N?

SDIPXPXALWLZHT-GTJYFZDJSA-N has a molecular weight of 1011.11 g/mol, XLogP of 3.45, 21 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for SDIPXPXALWLZHT-GTJYFZDJSA-N is sourced from PubChem (CID 126683900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126683900 — identifiers, structure, computed properties (public domain)

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