4-N-(1H-indazol-6-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine

C22H23N7O — CID 156704690

IUPAC4-N-(1H-indazol-6-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C22H23N7O/c1-15-13-23-22(26-17-4-6-19(7-5-17)29-8-10-30-11-9-29)27-21(15)25-18-3-2-16-14-24-28-20(16)12-18/h2-7,12-14H,8-11H2,1H3,(H,24,28)(H2,23,25,26,27)
InChIKeyBROXUXZMHQXSGO-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.99
Rot. Bonds5

About 4-N-(1H-indazol-6-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine

4-N-(1H-indazol-6-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 156704690) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-N-(1H-indazol-6-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-6-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
PubChem CID156704690
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name4-N-(1H-indazol-6-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C22H23N7O/c1-15-13-23-22(26-17-4-6-19(7-5-17)29-8-10-30-11-9-29)27-21(15)25-18-3-2-16-14-24-28-20(16)12-18/h2-7,12-14H,8-11H2,1H3,(H,24,28)(H2,23,25,26,27)
InChIKeyBROXUXZMHQXSGO-UHFFFAOYSA-N
XLogP3.99
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

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pyrazolopyridine, (Rac)-14
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Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indazol-6-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-6-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine (CID 156704690) is 4-N-(1H-indazol-6-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indazol-6-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-6-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Nc1ccc2cn[nH]c2c1.
What is the InChIKey of 4-N-(1H-indazol-6-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is BROXUXZMHQXSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-15-13-23-22(26-17-4-6-19(7-5-17)29-8-10-30-11-9-29)27-21(15)25-18-3-2-16-14-24-28-20(16)12-18/h2-7,12-14H,8-11H2,1H3,(H,24,28)(H2,23,25,26,27).
What are the key properties of 4-N-(1H-indazol-6-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine?
4-N-(1H-indazol-6-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 401.47 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-indazol-6-yl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 156704690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).