N-[5-[4-[3-[[5-[5-[2,4-dioxo-3-[3-oxo-3-[(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)amino]propyl]-1,3-diazaspiro[4.5]decan-8-yl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]carbamoyl]-5-(pyrimidin-2-ylamino)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]isoquinoline-1-carboxamide

C53H42N20O5S — CID 129301423

IUPACN-[5-[4-[3-[[5-[5-[2,4-dioxo-3-[3-oxo-3-[(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)amino]propyl]-1,3-diazaspiro[4.5]decan-8-yl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]carbamoyl]-5-(pyrimidin-2-ylamino)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]isoquinoline-1-carboxamide
SMILESO=C(CCN1C(=O)NC2(CCC(c3ccc(-c4nnc(NC(=O)c5cc(Nc6ncccn6)cc(-c6ccnc(-c7nnc(NC(=O)c8nccc9ccccc89)s7)c6)c5)[nH]4)nc3)CC2)C1=O)Nc1nnc(-c2ccccn2)[nH]1
InChIInChI=1S/C53H42N20O5S/c74-40(61-49-62-42(67-70-49)37-8-3-4-18-54-37)15-23-73-47(77)53(66-52(73)78)16-11-29(12-17-53)32-9-10-38(59-28-32)43-63-50(71-68-43)64-44(75)34-24-33(25-35(26-34)60-48-57-19-5-20-58-48)31-14-21-55-39(27-31)46-69-72-51(79-46)65-45(76)41-36-7-2-1-6-30(36)13-22-56-41/h1-10,13-14,18-22,24-29H,11-12,15-17,23H2,(H,66,78)(H,57,58,60)(H,65,72,76)(H2,61,62,67,70,74)(H2,63,64,68,71,75)
InChIKeyUMKGNCCVOGBKKI-UHFFFAOYSA-N
MW1071.12 g/mol
LogP7.19
Rot. Bonds15

About N-[5-[4-[3-[[5-[5-[2,4-dioxo-3-[3-oxo-3-[(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)amino]propyl]-1,3-diazaspiro[4.5]decan-8-yl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]carbamoyl]-5-(pyrimidin-2-ylamino)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]isoquinoline-1-carboxamide

N-[5-[4-[3-[[5-[5-[2,4-dioxo-3-[3-oxo-3-[(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)amino]propyl]-1,3-diazaspiro[4.5]decan-8-yl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]carbamoyl]-5-(pyrimidin-2-ylamino)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]isoquinoline-1-carboxamide (PubChem CID 129301423) has the molecular formula C53H42N20O5S and a molecular weight of 1071.12 g/mol. Its IUPAC name is N-[5-[4-[3-[[5-[5-[2,4-dioxo-3-[3-oxo-3-[(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)amino]propyl]-1,3-diazaspiro[4.5]decan-8-yl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]carbamoyl]-5-(pyrimidin-2-ylamino)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[5-[4-[3-[[5-[5-[2,4-dioxo-3-[3-oxo-3-[(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)amino]propyl]-1,3-diazaspiro[4.5]decan-8-yl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]carbamoyl]-5-(pyrimidin-2-ylamino)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]isoquinoline-1-carboxamide
PubChem CID129301423
Molecular FormulaC53H42N20O5S
Molecular Weight1071.12 g/mol
Exact Mass1070.34
IUPAC NameN-[5-[4-[3-[[5-[5-[2,4-dioxo-3-[3-oxo-3-[(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)amino]propyl]-1,3-diazaspiro[4.5]decan-8-yl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]carbamoyl]-5-(pyrimidin-2-ylamino)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]isoquinoline-1-carboxamide
SMILESO=C(CCN1C(=O)NC2(CCC(c3ccc(-c4nnc(NC(=O)c5cc(Nc6ncccn6)cc(-c6ccnc(-c7nnc(NC(=O)c8nccc9ccccc89)s7)c6)c5)[nH]4)nc3)CC2)C1=O)Nc1nnc(-c2ccccn2)[nH]1
InChIInChI=1S/C53H42N20O5S/c74-40(61-49-62-42(67-70-49)37-8-3-4-18-54-37)15-23-73-47(77)53(66-52(73)78)16-11-29(12-17-53)32-9-10-38(59-28-32)43-63-50(71-68-43)64-44(75)34-24-33(25-35(26-34)60-48-57-19-5-20-58-48)31-14-21-55-39(27-31)46-69-72-51(79-46)65-45(76)41-36-7-2-1-6-30(36)13-22-56-41/h1-10,13-14,18-22,24-29H,11-12,15-17,23H2,(H,66,78)(H,57,58,60)(H,65,72,76)(H2,61,62,67,70,74)(H2,63,64,68,71,75)
InChIKeyUMKGNCCVOGBKKI-UHFFFAOYSA-N
XLogP7.19
TPSA335.00 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001071.12
LogP ≤ 57.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze N-[5-[4-[3-[[5-[5-[2,4-dioxo-3-[3-oxo-3-[(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)amino]propyl]-1,3-diazaspiro[4.5]decan-8-yl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]carbamoyl]-5-(pyrimidin-2-ylamino)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]isoquinoline-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[3-[[5-[5-[2,4-dioxo-3-[3-oxo-3-[(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)amino]propyl]-1,3-diazaspiro[4.5]decan-8-yl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]carbamoyl]-5-(pyrimidin-2-ylamino)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]isoquinoline-1-carboxamide?
The IUPAC name of N-[5-[4-[3-[[5-[5-[2,4-dioxo-3-[3-oxo-3-[(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)amino]propyl]-1,3-diazaspiro[4.5]decan-8-yl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]carbamoyl]-5-(pyrimidin-2-ylamino)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]isoquinoline-1-carboxamide (CID 129301423) is N-[5-[4-[3-[[5-[5-[2,4-dioxo-3-[3-oxo-3-[(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)amino]propyl]-1,3-diazaspiro[4.5]decan-8-yl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]carbamoyl]-5-(pyrimidin-2-ylamino)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[5-[4-[3-[[5-[5-[2,4-dioxo-3-[3-oxo-3-[(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)amino]propyl]-1,3-diazaspiro[4.5]decan-8-yl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]carbamoyl]-5-(pyrimidin-2-ylamino)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[5-[4-[3-[[5-[5-[2,4-dioxo-3-[3-oxo-3-[(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)amino]propyl]-1,3-diazaspiro[4.5]decan-8-yl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]carbamoyl]-5-(pyrimidin-2-ylamino)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]isoquinoline-1-carboxamide is O=C(CCN1C(=O)NC2(CCC(c3ccc(-c4nnc(NC(=O)c5cc(Nc6ncccn6)cc(-c6ccnc(-c7nnc(NC(=O)c8nccc9ccccc89)s7)c6)c5)[nH]4)nc3)CC2)C1=O)Nc1nnc(-c2ccccn2)[nH]1.
What is the InChIKey of N-[5-[4-[3-[[5-[5-[2,4-dioxo-3-[3-oxo-3-[(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)amino]propyl]-1,3-diazaspiro[4.5]decan-8-yl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]carbamoyl]-5-(pyrimidin-2-ylamino)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]isoquinoline-1-carboxamide?
The InChIKey is UMKGNCCVOGBKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42N20O5S/c74-40(61-49-62-42(67-70-49)37-8-3-4-18-54-37)15-23-73-47(77)53(66-52(73)78)16-11-29(12-17-53)32-9-10-38(59-28-32)43-63-50(71-68-43)64-44(75)34-24-33(25-35(26-34)60-48-57-19-5-20-58-48)31-14-21-55-39(27-31)46-69-72-51(79-46)65-45(76)41-36-7-2-1-6-30(36)13-22-56-41/h1-10,13-14,18-22,24-29H,11-12,15-17,23H2,(H,66,78)(H,57,58,60)(H,65,72,76)(H2,61,62,67,70,74)(H2,63,64,68,71,75).
What are the key properties of N-[5-[4-[3-[[5-[5-[2,4-dioxo-3-[3-oxo-3-[(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)amino]propyl]-1,3-diazaspiro[4.5]decan-8-yl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]carbamoyl]-5-(pyrimidin-2-ylamino)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]isoquinoline-1-carboxamide?
N-[5-[4-[3-[[5-[5-[2,4-dioxo-3-[3-oxo-3-[(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)amino]propyl]-1,3-diazaspiro[4.5]decan-8-yl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]carbamoyl]-5-(pyrimidin-2-ylamino)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]isoquinoline-1-carboxamide has a molecular weight of 1071.12 g/mol, XLogP of 7.19, 15 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[3-[[5-[5-[2,4-dioxo-3-[3-oxo-3-[(5-pyridin-2-yl-4H-1,2,4-triazol-3-yl)amino]propyl]-1,3-diazaspiro[4.5]decan-8-yl]-2-pyridinyl]-4H-1,2,4-triazol-3-yl]carbamoyl]-5-(pyrimidin-2-ylamino)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]isoquinoline-1-carboxamide is sourced from PubChem (CID 129301423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).