4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide

C25H28N8O2 — CID 156704685

IUPAC4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCc1cnc(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)nc1Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C25H28N8O2/c1-17-15-27-25(31-23(17)29-21-7-4-19-16-28-32-22(19)14-21)30-20-5-2-18(3-6-20)24(34)26-8-9-33-10-12-35-13-11-33/h2-7,14-16H,8-13H2,1H3,(H,26,34)(H,28,32)(H2,27,29,30,31)
InChIKeyGIBYRJLRSLPQGP-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.21
Rot. Bonds8

About 4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide

4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 156704685) has the molecular formula C25H28N8O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID156704685
Molecular FormulaC25H28N8O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Name4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCc1cnc(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)nc1Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C25H28N8O2/c1-17-15-27-25(31-23(17)29-21-7-4-19-16-28-32-22(19)14-21)30-20-5-2-18(3-6-20)24(34)26-8-9-33-10-12-35-13-11-33/h2-7,14-16H,8-13H2,1H3,(H,26,34)(H,28,32)(H2,27,29,30,31)
InChIKeyGIBYRJLRSLPQGP-UHFFFAOYSA-N
XLogP3.21
TPSA120.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (CID 156704685) is 4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is Cc1cnc(Nc2ccc(C(=O)NCCN3CCOCC3)cc2)nc1Nc1ccc2cn[nH]c2c1.
What is the InChIKey of 4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is GIBYRJLRSLPQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2/c1-17-15-27-25(31-23(17)29-21-7-4-19-16-28-32-22(19)14-21)30-20-5-2-18(3-6-20)24(34)26-8-9-33-10-12-35-13-11-33/h2-7,14-16H,8-13H2,1H3,(H,26,34)(H,28,32)(H2,27,29,30,31).
What are the key properties of 4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 472.55 g/mol, XLogP of 3.21, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1H-indazol-6-ylamino)-5-methylpyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 156704685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).