6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(6-methoxy-3-pyridinyl)-1H-indole-2-carboxamide

C26H28N8O2 — CID 146047698

IUPAC6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(6-methoxy-3-pyridinyl)-1H-indole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3ccc(-c4nccc(NC5CCC6NNCC6C5)n4)cc3[nH]2)cn1
InChIInChI=1S/C26H28N8O2/c1-36-24-7-5-19(14-28-24)31-26(35)22-11-15-2-3-16(12-21(15)32-22)25-27-9-8-23(33-25)30-18-4-6-20-17(10-18)13-29-34-20/h2-3,5,7-9,11-12,14,17-18,20,29,32,34H,4,6,10,13H2,1H3,(H,31,35)(H,27,30,33)
InChIKeyDLFXHLXAPAPLDY-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.34
Rot. Bonds6

About 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(6-methoxy-3-pyridinyl)-1H-indole-2-carboxamide

6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(6-methoxy-3-pyridinyl)-1H-indole-2-carboxamide (PubChem CID 146047698) has the molecular formula C26H28N8O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(6-methoxy-3-pyridinyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(6-methoxy-3-pyridinyl)-1H-indole-2-carboxamide
PubChem CID146047698
Molecular FormulaC26H28N8O2
Molecular Weight484.56 g/mol
Exact Mass484.23
IUPAC Name6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(6-methoxy-3-pyridinyl)-1H-indole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2cc3ccc(-c4nccc(NC5CCC6NNCC6C5)n4)cc3[nH]2)cn1
InChIInChI=1S/C26H28N8O2/c1-36-24-7-5-19(14-28-24)31-26(35)22-11-15-2-3-16(12-21(15)32-22)25-27-9-8-23(33-25)30-18-4-6-20-17(10-18)13-29-34-20/h2-3,5,7-9,11-12,14,17-18,20,29,32,34H,4,6,10,13H2,1H3,(H,31,35)(H,27,30,33)
InChIKeyDLFXHLXAPAPLDY-UHFFFAOYSA-N
XLogP3.34
TPSA128.88 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(6-methoxy-3-pyridinyl)-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(6-methoxy-3-pyridinyl)-1H-indole-2-carboxamide?
The IUPAC name of 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(6-methoxy-3-pyridinyl)-1H-indole-2-carboxamide (CID 146047698) is 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(6-methoxy-3-pyridinyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(6-methoxy-3-pyridinyl)-1H-indole-2-carboxamide?
The canonical SMILES for 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(6-methoxy-3-pyridinyl)-1H-indole-2-carboxamide is COc1ccc(NC(=O)c2cc3ccc(-c4nccc(NC5CCC6NNCC6C5)n4)cc3[nH]2)cn1.
What is the InChIKey of 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(6-methoxy-3-pyridinyl)-1H-indole-2-carboxamide?
The InChIKey is DLFXHLXAPAPLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O2/c1-36-24-7-5-19(14-28-24)31-26(35)22-11-15-2-3-16(12-21(15)32-22)25-27-9-8-23(33-25)30-18-4-6-20-17(10-18)13-29-34-20/h2-3,5,7-9,11-12,14,17-18,20,29,32,34H,4,6,10,13H2,1H3,(H,31,35)(H,27,30,33).
What are the key properties of 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(6-methoxy-3-pyridinyl)-1H-indole-2-carboxamide?
6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(6-methoxy-3-pyridinyl)-1H-indole-2-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 3.34, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)pyrimidin-2-yl]-N-(6-methoxy-3-pyridinyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 146047698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).