6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-[1-[2-[4-[3-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]piperidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]piperidin-4-yl]-1H-indole-2-carboxamide

C62H68N18O2 — CID 137387294

IUPAC6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-[1-[2-[4-[3-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]piperidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]piperidin-4-yl]-1H-indole-2-carboxamide
SMILESO=C(NC1CCN(C2CCN(CCN3CCC(N4CCCC(NC(=O)c5cc6ccc(-c7nccc(Nc8ccc9[nH]ncc9c8)n7)cc6[nH]5)C4)CC3)CC2)CC1)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2[nH]1
InChIInChI=1S/C62H68N18O2/c81-61(55-32-39-3-5-41(34-53(39)71-55)59-63-19-11-57(73-59)67-46-7-9-51-43(30-46)36-65-75-51)69-45-13-26-79(27-14-45)49-15-22-77(23-16-49)28-29-78-24-17-50(18-25-78)80-21-1-2-48(38-80)70-62(82)56-33-40-4-6-42(35-54(40)72-56)60-64-20-12-58(74-60)68-47-8-10-52-44(31-47)37-66-76-52/h3-12,19-20,30-37,45,48-50,71-72H,1-2,13-18,21-29,38H2,(H,65,75)(H,66,76)(H,69,81)(H,70,82)(H,63,67,73)(H,64,68,74)
InChIKeyQWHGYBCWTOINIF-UHFFFAOYSA-N
MW1097.35 g/mol
LogP8.82
Rot. Bonds15

About 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-[1-[2-[4-[3-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]piperidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]piperidin-4-yl]-1H-indole-2-carboxamide

6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-[1-[2-[4-[3-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]piperidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]piperidin-4-yl]-1H-indole-2-carboxamide (PubChem CID 137387294) has the molecular formula C62H68N18O2 and a molecular weight of 1097.35 g/mol. Its IUPAC name is 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-[1-[2-[4-[3-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]piperidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]piperidin-4-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-[1-[2-[4-[3-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]piperidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]piperidin-4-yl]-1H-indole-2-carboxamide
PubChem CID137387294
Molecular FormulaC62H68N18O2
Molecular Weight1097.35 g/mol
Exact Mass1096.58
IUPAC Name6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-[1-[2-[4-[3-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]piperidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]piperidin-4-yl]-1H-indole-2-carboxamide
SMILESO=C(NC1CCN(C2CCN(CCN3CCC(N4CCCC(NC(=O)c5cc6ccc(-c7nccc(Nc8ccc9[nH]ncc9c8)n7)cc6[nH]5)C4)CC3)CC2)CC1)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2[nH]1
InChIInChI=1S/C62H68N18O2/c81-61(55-32-39-3-5-41(34-53(39)71-55)59-63-19-11-57(73-59)67-46-7-9-51-43(30-46)36-65-75-51)69-45-13-26-79(27-14-45)49-15-22-77(23-16-49)28-29-78-24-17-50(18-25-78)80-21-1-2-48(38-80)70-62(82)56-33-40-4-6-42(35-54(40)72-56)60-64-20-12-58(74-60)68-47-8-10-52-44(31-47)37-66-76-52/h3-12,19-20,30-37,45,48-50,71-72H,1-2,13-18,21-29,38H2,(H,65,75)(H,66,76)(H,69,81)(H,70,82)(H,63,67,73)(H,64,68,74)
InChIKeyQWHGYBCWTOINIF-UHFFFAOYSA-N
XLogP8.82
TPSA235.72 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001097.35
LogP ≤ 58.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-[1-[2-[4-[3-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]piperidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]piperidin-4-yl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-[1-[2-[4-[3-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]piperidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]piperidin-4-yl]-1H-indole-2-carboxamide?
The IUPAC name of 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-[1-[2-[4-[3-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]piperidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]piperidin-4-yl]-1H-indole-2-carboxamide (CID 137387294) is 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-[1-[2-[4-[3-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]piperidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]piperidin-4-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-[1-[2-[4-[3-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]piperidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]piperidin-4-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-[1-[2-[4-[3-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]piperidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]piperidin-4-yl]-1H-indole-2-carboxamide is O=C(NC1CCN(C2CCN(CCN3CCC(N4CCCC(NC(=O)c5cc6ccc(-c7nccc(Nc8ccc9[nH]ncc9c8)n7)cc6[nH]5)C4)CC3)CC2)CC1)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2[nH]1.
What is the InChIKey of 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-[1-[2-[4-[3-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]piperidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]piperidin-4-yl]-1H-indole-2-carboxamide?
The InChIKey is QWHGYBCWTOINIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H68N18O2/c81-61(55-32-39-3-5-41(34-53(39)71-55)59-63-19-11-57(73-59)67-46-7-9-51-43(30-46)36-65-75-51)69-45-13-26-79(27-14-45)49-15-22-77(23-16-49)28-29-78-24-17-50(18-25-78)80-21-1-2-48(38-80)70-62(82)56-33-40-4-6-42(35-54(40)72-56)60-64-20-12-58(74-60)68-47-8-10-52-44(31-47)37-66-76-52/h3-12,19-20,30-37,45,48-50,71-72H,1-2,13-18,21-29,38H2,(H,65,75)(H,66,76)(H,69,81)(H,70,82)(H,63,67,73)(H,64,68,74).
What are the key properties of 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-[1-[2-[4-[3-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]piperidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]piperidin-4-yl]-1H-indole-2-carboxamide?
6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-[1-[2-[4-[3-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]piperidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]piperidin-4-yl]-1H-indole-2-carboxamide has a molecular weight of 1097.35 g/mol, XLogP of 8.82, 15 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[1-[1-[2-[4-[3-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]piperidin-1-yl]piperidin-1-yl]ethyl]piperidin-4-yl]piperidin-4-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 137387294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).