methyl 4-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]benzoate

C28H21N7O3 — CID 137379433

IUPACmethyl 4-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc3ccc(-c4nccc(Nc5ccc6[nH]ncc6c5)n4)cc3[nH]2)cc1
InChIInChI=1S/C28H21N7O3/c1-38-28(37)16-4-6-20(7-5-16)32-27(36)24-13-17-2-3-18(14-23(17)33-24)26-29-11-10-25(34-26)31-21-8-9-22-19(12-21)15-30-35-22/h2-15,33H,1H3,(H,30,35)(H,32,36)(H,29,31,34)
InChIKeyPAWOHISBHDRKGW-UHFFFAOYSA-N
MW503.52 g/mol
LogP5.28
Rot. Bonds6

About methyl 4-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]benzoate

methyl 4-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]benzoate (PubChem CID 137379433) has the molecular formula C28H21N7O3 and a molecular weight of 503.52 g/mol. Its IUPAC name is methyl 4-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]benzoate
PubChem CID137379433
Molecular FormulaC28H21N7O3
Molecular Weight503.52 g/mol
Exact Mass503.17
IUPAC Namemethyl 4-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cc3ccc(-c4nccc(Nc5ccc6[nH]ncc6c5)n4)cc3[nH]2)cc1
InChIInChI=1S/C28H21N7O3/c1-38-28(37)16-4-6-20(7-5-16)32-27(36)24-13-17-2-3-18(14-23(17)33-24)26-29-11-10-25(34-26)31-21-8-9-22-19(12-21)15-30-35-22/h2-15,33H,1H3,(H,30,35)(H,32,36)(H,29,31,34)
InChIKeyPAWOHISBHDRKGW-UHFFFAOYSA-N
XLogP5.28
TPSA137.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]benzoate (CID 137379433) is methyl 4-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cc3ccc(-c4nccc(Nc5ccc6[nH]ncc6c5)n4)cc3[nH]2)cc1.
What is the InChIKey of methyl 4-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]benzoate?
The InChIKey is PAWOHISBHDRKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N7O3/c1-38-28(37)16-4-6-20(7-5-16)32-27(36)24-13-17-2-3-18(14-23(17)33-24)26-29-11-10-25(34-26)31-21-8-9-22-19(12-21)15-30-35-22/h2-15,33H,1H3,(H,30,35)(H,32,36)(H,29,31,34).
What are the key properties of methyl 4-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]benzoate?
methyl 4-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]benzoate has a molecular weight of 503.52 g/mol, XLogP of 5.28, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[4-(1H-indazol-5-ylamino)pyrimidin-2-yl]-1H-indole-2-carbonyl]amino]benzoate is sourced from PubChem (CID 137379433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).