6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]-1H-indole-2-carboxamide

C29H21N9O — CID 137379438

IUPAC6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]-1H-indole-2-carboxamide
SMILESO=C(Nc1ccc(-c2cn[nH]c2)cc1)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2[nH]1
InChIInChI=1S/C29H21N9O/c39-29(35-22-5-3-17(4-6-22)21-15-31-32-16-21)26-12-18-1-2-19(13-25(18)36-26)28-30-10-9-27(37-28)34-23-7-8-24-20(11-23)14-33-38-24/h1-16,36H,(H,31,32)(H,33,38)(H,35,39)(H,30,34,37)
InChIKeyDKAQOOBNYJZWLJ-UHFFFAOYSA-N
MW511.55 g/mol
LogP5.89
Rot. Bonds6

About 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]-1H-indole-2-carboxamide

6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]-1H-indole-2-carboxamide (PubChem CID 137379438) has the molecular formula C29H21N9O and a molecular weight of 511.55 g/mol. Its IUPAC name is 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]-1H-indole-2-carboxamide
PubChem CID137379438
Molecular FormulaC29H21N9O
Molecular Weight511.55 g/mol
Exact Mass511.19
IUPAC Name6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]-1H-indole-2-carboxamide
SMILESO=C(Nc1ccc(-c2cn[nH]c2)cc1)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2[nH]1
InChIInChI=1S/C29H21N9O/c39-29(35-22-5-3-17(4-6-22)21-15-31-32-16-21)26-12-18-1-2-19(13-25(18)36-26)28-30-10-9-27(37-28)34-23-7-8-24-20(11-23)14-33-38-24/h1-16,36H,(H,31,32)(H,33,38)(H,35,39)(H,30,34,37)
InChIKeyDKAQOOBNYJZWLJ-UHFFFAOYSA-N
XLogP5.89
TPSA140.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.55
LogP ≤ 55.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]-1H-indole-2-carboxamide?
The IUPAC name of 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]-1H-indole-2-carboxamide (CID 137379438) is 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]-1H-indole-2-carboxamide is O=C(Nc1ccc(-c2cn[nH]c2)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-[4-(1H-pyrazol-4-yl)phenyl]-1H-indole-2-carboxamide?
The InChIKey is DKAQOOBNYJZWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N9O/c39-29(35-22-5-3-17(4-6-22)21-15-31-32-16-21)26-12-18-1-2-19(13-25(18)36-26)28-30-10-9-27(37-28)34-23-7-8-24-20(11-23)14-33-38-24/h1-16,36H,(H,31,32)(H,33,38)(H,35,39)(H,30,34,37).
What are the key properties of 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]-1H-indole-2-carboxamide?
6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]-1H-indole-2-carboxamide has a molecular weight of 511.55 g/mol, XLogP of 5.89, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 137379438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).