N-(2,3-dimethyl-1H-indol-5-yl)-6-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-morpholin-4-ylpyrimidine-4-carboxamide

C28H31N7O3 — CID 59258592

IUPACN-(2,3-dimethyl-1H-indol-5-yl)-6-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-morpholin-4-ylpyrimidine-4-carboxamide
SMILESCc1cccc(NC(=O)CNc2cc(C(=O)Nc3ccc4[nH]c(C)c(C)c4c3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C28H31N7O3/c1-17-5-4-6-20(13-17)31-26(36)16-29-25-15-24(33-28(34-25)35-9-11-38-12-10-35)27(37)32-21-7-8-23-22(14-21)18(2)19(3)30-23/h4-8,13-15,30H,9-12,16H2,1-3H3,(H,31,36)(H,32,37)(H,29,33,34)
InChIKeyBBCXEAQDKXHFTF-UHFFFAOYSA-N
MW513.60 g/mol
LogP4.02
Rot. Bonds7

About N-(2,3-dimethyl-1H-indol-5-yl)-6-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-morpholin-4-ylpyrimidine-4-carboxamide

N-(2,3-dimethyl-1H-indol-5-yl)-6-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-morpholin-4-ylpyrimidine-4-carboxamide (PubChem CID 59258592) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is N-(2,3-dimethyl-1H-indol-5-yl)-6-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-morpholin-4-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethyl-1H-indol-5-yl)-6-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-morpholin-4-ylpyrimidine-4-carboxamide
PubChem CID59258592
Molecular FormulaC28H31N7O3
Molecular Weight513.60 g/mol
Exact Mass513.25
IUPAC NameN-(2,3-dimethyl-1H-indol-5-yl)-6-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-morpholin-4-ylpyrimidine-4-carboxamide
SMILESCc1cccc(NC(=O)CNc2cc(C(=O)Nc3ccc4[nH]c(C)c(C)c4c3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C28H31N7O3/c1-17-5-4-6-20(13-17)31-26(36)16-29-25-15-24(33-28(34-25)35-9-11-38-12-10-35)27(37)32-21-7-8-23-22(14-21)18(2)19(3)30-23/h4-8,13-15,30H,9-12,16H2,1-3H3,(H,31,36)(H,32,37)(H,29,33,34)
InChIKeyBBCXEAQDKXHFTF-UHFFFAOYSA-N
XLogP4.02
TPSA124.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethyl-1H-indol-5-yl)-6-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-morpholin-4-ylpyrimidine-4-carboxamide?
The IUPAC name of N-(2,3-dimethyl-1H-indol-5-yl)-6-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-morpholin-4-ylpyrimidine-4-carboxamide (CID 59258592) is N-(2,3-dimethyl-1H-indol-5-yl)-6-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-morpholin-4-ylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(2,3-dimethyl-1H-indol-5-yl)-6-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-morpholin-4-ylpyrimidine-4-carboxamide?
The canonical SMILES for N-(2,3-dimethyl-1H-indol-5-yl)-6-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-morpholin-4-ylpyrimidine-4-carboxamide is Cc1cccc(NC(=O)CNc2cc(C(=O)Nc3ccc4[nH]c(C)c(C)c4c3)nc(N3CCOCC3)n2)c1.
What is the InChIKey of N-(2,3-dimethyl-1H-indol-5-yl)-6-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-morpholin-4-ylpyrimidine-4-carboxamide?
The InChIKey is BBCXEAQDKXHFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3/c1-17-5-4-6-20(13-17)31-26(36)16-29-25-15-24(33-28(34-25)35-9-11-38-12-10-35)27(37)32-21-7-8-23-22(14-21)18(2)19(3)30-23/h4-8,13-15,30H,9-12,16H2,1-3H3,(H,31,36)(H,32,37)(H,29,33,34).
What are the key properties of N-(2,3-dimethyl-1H-indol-5-yl)-6-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-morpholin-4-ylpyrimidine-4-carboxamide?
N-(2,3-dimethyl-1H-indol-5-yl)-6-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-morpholin-4-ylpyrimidine-4-carboxamide has a molecular weight of 513.60 g/mol, XLogP of 4.02, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethyl-1H-indol-5-yl)-6-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-morpholin-4-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 59258592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).