4-N-(2,3-dimethyl-1H-indol-5-yl)-6-(2-morpholin-4-ylethoxy)-2-N-[(Z)-prop-1-enyl]pyrimidine-2,4-diamine

C23H30N6O2 — CID 71193496

IUPAC4-N-(2,3-dimethyl-1H-indol-5-yl)-6-(2-morpholin-4-ylethoxy)-2-N-[(Z)-prop-1-enyl]pyrimidine-2,4-diamine
SMILESC/C=C\Nc1nc(Nc2ccc3[nH]c(C)c(C)c3c2)cc(OCCN2CCOCC2)n1
InChIInChI=1S/C23H30N6O2/c1-4-7-24-23-27-21(15-22(28-23)31-13-10-29-8-11-30-12-9-29)26-18-5-6-20-19(14-18)16(2)17(3)25-20/h4-7,14-15,25H,8-13H2,1-3H3,(H2,24,26,27,28)/b7-4-
InChIKeyAENVNGBUYDBJDD-DAXSKMNVSA-N
MW422.53 g/mol
LogP3.97
Rot. Bonds8

About 4-N-(2,3-dimethyl-1H-indol-5-yl)-6-(2-morpholin-4-ylethoxy)-2-N-[(Z)-prop-1-enyl]pyrimidine-2,4-diamine

4-N-(2,3-dimethyl-1H-indol-5-yl)-6-(2-morpholin-4-ylethoxy)-2-N-[(Z)-prop-1-enyl]pyrimidine-2,4-diamine (PubChem CID 71193496) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-N-(2,3-dimethyl-1H-indol-5-yl)-6-(2-morpholin-4-ylethoxy)-2-N-[(Z)-prop-1-enyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,3-dimethyl-1H-indol-5-yl)-6-(2-morpholin-4-ylethoxy)-2-N-[(Z)-prop-1-enyl]pyrimidine-2,4-diamine
PubChem CID71193496
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name4-N-(2,3-dimethyl-1H-indol-5-yl)-6-(2-morpholin-4-ylethoxy)-2-N-[(Z)-prop-1-enyl]pyrimidine-2,4-diamine
SMILESC/C=C\Nc1nc(Nc2ccc3[nH]c(C)c(C)c3c2)cc(OCCN2CCOCC2)n1
InChIInChI=1S/C23H30N6O2/c1-4-7-24-23-27-21(15-22(28-23)31-13-10-29-8-11-30-12-9-29)26-18-5-6-20-19(14-18)16(2)17(3)25-20/h4-7,14-15,25H,8-13H2,1-3H3,(H2,24,26,27,28)/b7-4-
InChIKeyAENVNGBUYDBJDD-DAXSKMNVSA-N
XLogP3.97
TPSA87.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.97
H-Bond Donors ≤ 53
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 4-N-(2,3-dimethyl-1H-indol-5-yl)-6-(2-morpholin-4-ylethoxy)-2-N-[(Z)-prop-1-enyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,3-dimethyl-1H-indol-5-yl)-6-(2-morpholin-4-ylethoxy)-2-N-[(Z)-prop-1-enyl]pyrimidine-2,4-diamine (CID 71193496) is 4-N-(2,3-dimethyl-1H-indol-5-yl)-6-(2-morpholin-4-ylethoxy)-2-N-[(Z)-prop-1-enyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,3-dimethyl-1H-indol-5-yl)-6-(2-morpholin-4-ylethoxy)-2-N-[(Z)-prop-1-enyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,3-dimethyl-1H-indol-5-yl)-6-(2-morpholin-4-ylethoxy)-2-N-[(Z)-prop-1-enyl]pyrimidine-2,4-diamine is C/C=C\Nc1nc(Nc2ccc3[nH]c(C)c(C)c3c2)cc(OCCN2CCOCC2)n1.
What is the InChIKey of 4-N-(2,3-dimethyl-1H-indol-5-yl)-6-(2-morpholin-4-ylethoxy)-2-N-[(Z)-prop-1-enyl]pyrimidine-2,4-diamine?
The InChIKey is AENVNGBUYDBJDD-DAXSKMNVSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-4-7-24-23-27-21(15-22(28-23)31-13-10-29-8-11-30-12-9-29)26-18-5-6-20-19(14-18)16(2)17(3)25-20/h4-7,14-15,25H,8-13H2,1-3H3,(H2,24,26,27,28)/b7-4-.
What are the key properties of 4-N-(2,3-dimethyl-1H-indol-5-yl)-6-(2-morpholin-4-ylethoxy)-2-N-[(Z)-prop-1-enyl]pyrimidine-2,4-diamine?
4-N-(2,3-dimethyl-1H-indol-5-yl)-6-(2-morpholin-4-ylethoxy)-2-N-[(Z)-prop-1-enyl]pyrimidine-2,4-diamine has a molecular weight of 422.53 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dimethyl-1H-indol-5-yl)-6-(2-morpholin-4-ylethoxy)-2-N-[(Z)-prop-1-enyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 71193496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).