5-chloro-4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

C23H24ClN7 — CID 171347404

IUPAC5-chloro-4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc5[nH]ccc5c4)n3)cc2)CC1
InChIInChI=1S/C23H24ClN7/c1-30-10-12-31(13-11-30)19-5-2-17(3-6-19)28-23-26-15-20(24)22(29-23)27-18-4-7-21-16(14-18)8-9-25-21/h2-9,14-15,25H,10-13H2,1H3,(H2,26,27,28,29)
InChIKeyWLEZAWMTXUDFLE-UHFFFAOYSA-N
MW433.95 g/mol
LogP4.85
Rot. Bonds5

About 5-chloro-4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 171347404) has the molecular formula C23H24ClN7 and a molecular weight of 433.95 g/mol. Its IUPAC name is 5-chloro-4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID171347404
Molecular FormulaC23H24ClN7
Molecular Weight433.95 g/mol
Exact Mass433.18
IUPAC Name5-chloro-4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc5[nH]ccc5c4)n3)cc2)CC1
InChIInChI=1S/C23H24ClN7/c1-30-10-12-31(13-11-30)19-5-2-17(3-6-19)28-23-26-15-20(24)22(29-23)27-18-4-7-21-16(14-18)8-9-25-21/h2-9,14-15,25H,10-13H2,1H3,(H2,26,27,28,29)
InChIKeyWLEZAWMTXUDFLE-UHFFFAOYSA-N
XLogP4.85
TPSA72.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.95
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 5-chloro-4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 171347404) is 5-chloro-4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccc5[nH]ccc5c4)n3)cc2)CC1.
What is the InChIKey of 5-chloro-4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is WLEZAWMTXUDFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7/c1-30-10-12-31(13-11-30)19-5-2-17(3-6-19)28-23-26-15-20(24)22(29-23)27-18-4-7-21-16(14-18)8-9-25-21/h2-9,14-15,25H,10-13H2,1H3,(H2,26,27,28,29).
What are the key properties of 5-chloro-4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
5-chloro-4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 433.95 g/mol, XLogP of 4.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(1H-indol-5-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 171347404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).