2-N-[4-(4-ethylpiperazin-1-yl)-3-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine

C25H30N8O — CID 156704693

IUPAC2-N-[4-(4-ethylpiperazin-1-yl)-3-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine
SMILESCCN1CCN(c2ccc(Nc3ncc(C)c(Nc4ccc5cn[nH]c5c4)n3)cc2OC)CC1
InChIInChI=1S/C25H30N8O/c1-4-32-9-11-33(12-10-32)22-8-7-20(14-23(22)34-3)29-25-26-15-17(2)24(30-25)28-19-6-5-18-16-27-31-21(18)13-19/h5-8,13-16H,4,9-12H2,1-3H3,(H,27,31)(H2,26,28,29,30)
InChIKeyPQIKUMYNSRASMV-UHFFFAOYSA-N
MW458.57 g/mol
LogP4.30
Rot. Bonds7

About 2-N-[4-(4-ethylpiperazin-1-yl)-3-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine

2-N-[4-(4-ethylpiperazin-1-yl)-3-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine (PubChem CID 156704693) has the molecular formula C25H30N8O and a molecular weight of 458.57 g/mol. Its IUPAC name is 2-N-[4-(4-ethylpiperazin-1-yl)-3-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(4-ethylpiperazin-1-yl)-3-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine
PubChem CID156704693
Molecular FormulaC25H30N8O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name2-N-[4-(4-ethylpiperazin-1-yl)-3-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine
SMILESCCN1CCN(c2ccc(Nc3ncc(C)c(Nc4ccc5cn[nH]c5c4)n3)cc2OC)CC1
InChIInChI=1S/C25H30N8O/c1-4-32-9-11-33(12-10-32)22-8-7-20(14-23(22)34-3)29-25-26-15-17(2)24(30-25)28-19-6-5-18-16-27-31-21(18)13-19/h5-8,13-16H,4,9-12H2,1-3H3,(H,27,31)(H2,26,28,29,30)
InChIKeyPQIKUMYNSRASMV-UHFFFAOYSA-N
XLogP4.30
TPSA94.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.30
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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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(4-ethylpiperazin-1-yl)-3-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(4-ethylpiperazin-1-yl)-3-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine (CID 156704693) is 2-N-[4-(4-ethylpiperazin-1-yl)-3-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(4-ethylpiperazin-1-yl)-3-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(4-ethylpiperazin-1-yl)-3-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine is CCN1CCN(c2ccc(Nc3ncc(C)c(Nc4ccc5cn[nH]c5c4)n3)cc2OC)CC1.
What is the InChIKey of 2-N-[4-(4-ethylpiperazin-1-yl)-3-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine?
The InChIKey is PQIKUMYNSRASMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O/c1-4-32-9-11-33(12-10-32)22-8-7-20(14-23(22)34-3)29-25-26-15-17(2)24(30-25)28-19-6-5-18-16-27-31-21(18)13-19/h5-8,13-16H,4,9-12H2,1-3H3,(H,27,31)(H2,26,28,29,30).
What are the key properties of 2-N-[4-(4-ethylpiperazin-1-yl)-3-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine?
2-N-[4-(4-ethylpiperazin-1-yl)-3-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine has a molecular weight of 458.57 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4-ethylpiperazin-1-yl)-3-methoxyphenyl]-4-N-(1H-indazol-6-yl)-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 156704693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).