4-N-(1H-indazol-6-yl)-2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine

C24H28N8O — CID 156704697

IUPAC4-N-(1H-indazol-6-yl)-2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(C)c(Nc3ccc4cn[nH]c4c3)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C24H28N8O/c1-16-14-25-24(29-23(16)27-18-5-4-17-15-26-30-20(17)12-18)28-19-6-7-21(22(13-19)33-3)32-10-8-31(2)9-11-32/h4-7,12-15H,8-11H2,1-3H3,(H,26,30)(H2,25,27,28,29)
InChIKeyPCQOIBJOKXSDEB-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.91
Rot. Bonds6

About 4-N-(1H-indazol-6-yl)-2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine

4-N-(1H-indazol-6-yl)-2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine (PubChem CID 156704697) has the molecular formula C24H28N8O and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-N-(1H-indazol-6-yl)-2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-6-yl)-2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine
PubChem CID156704697
Molecular FormulaC24H28N8O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC Name4-N-(1H-indazol-6-yl)-2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine
SMILESCOc1cc(Nc2ncc(C)c(Nc3ccc4cn[nH]c4c3)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C24H28N8O/c1-16-14-25-24(29-23(16)27-18-5-4-17-15-26-30-20(17)12-18)28-19-6-7-21(22(13-19)33-3)32-10-8-31(2)9-11-32/h4-7,12-15H,8-11H2,1-3H3,(H,26,30)(H2,25,27,28,29)
InChIKeyPCQOIBJOKXSDEB-UHFFFAOYSA-N
XLogP3.91
TPSA94.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Pyrazolopyridazine 1
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Pdgfr-IN-1
CID 156704693
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Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indazol-6-yl)-2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-6-yl)-2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine (CID 156704697) is 4-N-(1H-indazol-6-yl)-2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indazol-6-yl)-2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-6-yl)-2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine is COc1cc(Nc2ncc(C)c(Nc3ccc4cn[nH]c4c3)n2)ccc1N1CCN(C)CC1.
What is the InChIKey of 4-N-(1H-indazol-6-yl)-2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine?
The InChIKey is PCQOIBJOKXSDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O/c1-16-14-25-24(29-23(16)27-18-5-4-17-15-26-30-20(17)12-18)28-19-6-7-21(22(13-19)33-3)32-10-8-31(2)9-11-32/h4-7,12-15H,8-11H2,1-3H3,(H,26,30)(H2,25,27,28,29).
What are the key properties of 4-N-(1H-indazol-6-yl)-2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine?
4-N-(1H-indazol-6-yl)-2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine has a molecular weight of 444.54 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-indazol-6-yl)-2-N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 156704697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).