2-[4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide

C24H25N7O — CID 87361996

IUPAC2-[4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide
SMILESNC(=O)c1cccc2cn(-c3ccc(CN4CCCN(c5ncccn5)CC4)cc3)nc12
InChIInChI=1S/C24H25N7O/c25-23(32)21-5-1-4-19-17-31(28-22(19)21)20-8-6-18(7-9-20)16-29-12-3-13-30(15-14-29)24-26-10-2-11-27-24/h1-2,4-11,17H,3,12-16H2,(H2,25,32)
InChIKeyROIFTJGMQUUMAI-UHFFFAOYSA-N
MW427.51 g/mol
LogP2.63
Rot. Bonds5

About 2-[4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide

2-[4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide (PubChem CID 87361996) has the molecular formula C24H25N7O and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide.

Molecular Properties

Compound Name2-[4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide
PubChem CID87361996
Molecular FormulaC24H25N7O
Molecular Weight427.51 g/mol
Exact Mass427.21
IUPAC Name2-[4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide
SMILESNC(=O)c1cccc2cn(-c3ccc(CN4CCCN(c5ncccn5)CC4)cc3)nc12
InChIInChI=1S/C24H25N7O/c25-23(32)21-5-1-4-19-17-31(28-22(19)21)20-8-6-18(7-9-20)16-29-12-3-13-30(15-14-29)24-26-10-2-11-27-24/h1-2,4-11,17H,3,12-16H2,(H2,25,32)
InChIKeyROIFTJGMQUUMAI-UHFFFAOYSA-N
XLogP2.63
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide?
The IUPAC name of 2-[4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide (CID 87361996) is 2-[4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide.
What is the SMILES notation for 2-[4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide?
The canonical SMILES for 2-[4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide is NC(=O)c1cccc2cn(-c3ccc(CN4CCCN(c5ncccn5)CC4)cc3)nc12.
What is the InChIKey of 2-[4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide?
The InChIKey is ROIFTJGMQUUMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O/c25-23(32)21-5-1-4-19-17-31(28-22(19)21)20-8-6-18(7-9-20)16-29-12-3-13-30(15-14-29)24-26-10-2-11-27-24/h1-2,4-11,17H,3,12-16H2,(H2,25,32).
What are the key properties of 2-[4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide?
2-[4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]phenyl]indazole-7-carboxamide is sourced from PubChem (CID 87361996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).