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

C23H30N6O4 — CID 11568703

IUPAC6-[bis(2-hydroxyethyl)amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide
SMILESCc1[nH]c2ccc(NC(=O)c3cc(N(CCO)CCO)nc(N4CCOCC4)n3)cc2c1C
InChIInChI=1S/C23H30N6O4/c1-15-16(2)24-19-4-3-17(13-18(15)19)25-22(32)20-14-21(28(5-9-30)6-10-31)27-23(26-20)29-7-11-33-12-8-29/h3-4,13-14,24,30-31H,5-12H2,1-2H3,(H,25,32)
InChIKeyLCSCDUZYJLGUET-UHFFFAOYSA-N
MW454.53 g/mol
LogP1.45
Rot. Bonds8

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

6-[bis(2-hydroxyethyl)amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide (PubChem CID 11568703) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 6-[bis(2-hydroxyethyl)amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[bis(2-hydroxyethyl)amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide
PubChem CID11568703
Molecular FormulaC23H30N6O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name6-[bis(2-hydroxyethyl)amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide
SMILESCc1[nH]c2ccc(NC(=O)c3cc(N(CCO)CCO)nc(N4CCOCC4)n3)cc2c1C
InChIInChI=1S/C23H30N6O4/c1-15-16(2)24-19-4-3-17(13-18(15)19)25-22(32)20-14-21(28(5-9-30)6-10-31)27-23(26-20)29-7-11-33-12-8-29/h3-4,13-14,24,30-31H,5-12H2,1-2H3,(H,25,32)
InChIKeyLCSCDUZYJLGUET-UHFFFAOYSA-N
XLogP1.45
TPSA126.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 6-[bis(2-hydroxyethyl)amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide?
The IUPAC name of 6-[bis(2-hydroxyethyl)amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide (CID 11568703) is 6-[bis(2-hydroxyethyl)amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-[bis(2-hydroxyethyl)amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide?
The canonical SMILES for 6-[bis(2-hydroxyethyl)amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide is Cc1[nH]c2ccc(NC(=O)c3cc(N(CCO)CCO)nc(N4CCOCC4)n3)cc2c1C.
What is the InChIKey of 6-[bis(2-hydroxyethyl)amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide?
The InChIKey is LCSCDUZYJLGUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-15-16(2)24-19-4-3-17(13-18(15)19)25-22(32)20-14-21(28(5-9-30)6-10-31)27-23(26-20)29-7-11-33-12-8-29/h3-4,13-14,24,30-31H,5-12H2,1-2H3,(H,25,32).
What are the key properties of 6-[bis(2-hydroxyethyl)amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide?
6-[bis(2-hydroxyethyl)amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 1.45, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(2-hydroxyethyl)amino]-N-(2,3-dimethyl-1H-indol-5-yl)-2-morpholin-4-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 11568703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).