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

C26H36N6O5 — CID 118181635

IUPACN-(2,3-dimethyl-1H-indol-5-yl)-6-[2-[hydroxy(2-propoxyethyl)amino]ethoxy]-2-morpholin-4-ylpyrimidine-4-carboxamide
SMILESCCCOCCN(O)CCOc1cc(C(=O)Nc2ccc3[nH]c(C)c(C)c3c2)nc(N2CCOCC2)n1
InChIInChI=1S/C26H36N6O5/c1-4-11-35-14-9-32(34)10-15-37-24-17-23(29-26(30-24)31-7-12-36-13-8-31)25(33)28-20-5-6-22-21(16-20)18(2)19(3)27-22/h5-6,16-17,27,34H,4,7-15H2,1-3H3,(H,28,33)
InChIKeyYPEQHYGNTFKBIY-UHFFFAOYSA-N
MW512.61 g/mol
LogP3.16
Rot. Bonds12

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

N-(2,3-dimethyl-1H-indol-5-yl)-6-[2-[hydroxy(2-propoxyethyl)amino]ethoxy]-2-morpholin-4-ylpyrimidine-4-carboxamide (PubChem CID 118181635) has the molecular formula C26H36N6O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-(2,3-dimethyl-1H-indol-5-yl)-6-[2-[hydroxy(2-propoxyethyl)amino]ethoxy]-2-morpholin-4-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethyl-1H-indol-5-yl)-6-[2-[hydroxy(2-propoxyethyl)amino]ethoxy]-2-morpholin-4-ylpyrimidine-4-carboxamide
PubChem CID118181635
Molecular FormulaC26H36N6O5
Molecular Weight512.61 g/mol
Exact Mass512.27
IUPAC NameN-(2,3-dimethyl-1H-indol-5-yl)-6-[2-[hydroxy(2-propoxyethyl)amino]ethoxy]-2-morpholin-4-ylpyrimidine-4-carboxamide
SMILESCCCOCCN(O)CCOc1cc(C(=O)Nc2ccc3[nH]c(C)c(C)c3c2)nc(N2CCOCC2)n1
InChIInChI=1S/C26H36N6O5/c1-4-11-35-14-9-32(34)10-15-37-24-17-23(29-26(30-24)31-7-12-36-13-8-31)25(33)28-20-5-6-22-21(16-20)18(2)19(3)27-22/h5-6,16-17,27,34H,4,7-15H2,1-3H3,(H,28,33)
InChIKeyYPEQHYGNTFKBIY-UHFFFAOYSA-N
XLogP3.16
TPSA125.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[hydroxy(2-propoxyethyl)amino]ethoxy]-2-morpholin-4-ylpyrimidine-4-carboxamide?
The IUPAC name of N-(2,3-dimethyl-1H-indol-5-yl)-6-[2-[hydroxy(2-propoxyethyl)amino]ethoxy]-2-morpholin-4-ylpyrimidine-4-carboxamide (CID 118181635) is N-(2,3-dimethyl-1H-indol-5-yl)-6-[2-[hydroxy(2-propoxyethyl)amino]ethoxy]-2-morpholin-4-ylpyrimidine-4-carboxamide.
What is the SMILES notation for N-(2,3-dimethyl-1H-indol-5-yl)-6-[2-[hydroxy(2-propoxyethyl)amino]ethoxy]-2-morpholin-4-ylpyrimidine-4-carboxamide?
The canonical SMILES for N-(2,3-dimethyl-1H-indol-5-yl)-6-[2-[hydroxy(2-propoxyethyl)amino]ethoxy]-2-morpholin-4-ylpyrimidine-4-carboxamide is CCCOCCN(O)CCOc1cc(C(=O)Nc2ccc3[nH]c(C)c(C)c3c2)nc(N2CCOCC2)n1.
What is the InChIKey of N-(2,3-dimethyl-1H-indol-5-yl)-6-[2-[hydroxy(2-propoxyethyl)amino]ethoxy]-2-morpholin-4-ylpyrimidine-4-carboxamide?
The InChIKey is YPEQHYGNTFKBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O5/c1-4-11-35-14-9-32(34)10-15-37-24-17-23(29-26(30-24)31-7-12-36-13-8-31)25(33)28-20-5-6-22-21(16-20)18(2)19(3)27-22/h5-6,16-17,27,34H,4,7-15H2,1-3H3,(H,28,33).
What are the key properties of N-(2,3-dimethyl-1H-indol-5-yl)-6-[2-[hydroxy(2-propoxyethyl)amino]ethoxy]-2-morpholin-4-ylpyrimidine-4-carboxamide?
N-(2,3-dimethyl-1H-indol-5-yl)-6-[2-[hydroxy(2-propoxyethyl)amino]ethoxy]-2-morpholin-4-ylpyrimidine-4-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 3.16, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethyl-1H-indol-5-yl)-6-[2-[hydroxy(2-propoxyethyl)amino]ethoxy]-2-morpholin-4-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 118181635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).