5-bromo-4-N-(1-methylindol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

C24H26BrN7 — CID 141481839

IUPAC5-bromo-4-N-(1-methylindol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccc5ccn(C)c5c4)n3)cc2)CC1
InChIInChI=1S/C24H26BrN7/c1-30-11-13-32(14-12-30)20-7-5-18(6-8-20)28-24-26-16-21(25)23(29-24)27-19-4-3-17-9-10-31(2)22(17)15-19/h3-10,15-16H,11-14H2,1-2H3,(H2,26,27,28,29)
InChIKeyKQFMQEAYKCKJBR-UHFFFAOYSA-N
MW492.43 g/mol
LogP4.97
Rot. Bonds5

About 5-bromo-4-N-(1-methylindol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(1-methylindol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 141481839) has the molecular formula C24H26BrN7 and a molecular weight of 492.43 g/mol. Its IUPAC name is 5-bromo-4-N-(1-methylindol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(1-methylindol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID141481839
Molecular FormulaC24H26BrN7
Molecular Weight492.43 g/mol
Exact Mass491.14
IUPAC Name5-bromo-4-N-(1-methylindol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccc5ccn(C)c5c4)n3)cc2)CC1
InChIInChI=1S/C24H26BrN7/c1-30-11-13-32(14-12-30)20-7-5-18(6-8-20)28-24-26-16-21(25)23(29-24)27-19-4-3-17-9-10-31(2)22(17)15-19/h3-10,15-16H,11-14H2,1-2H3,(H2,26,27,28,29)
InChIKeyKQFMQEAYKCKJBR-UHFFFAOYSA-N
XLogP4.97
TPSA61.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-bromo-4-N-(1-methylindol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(1-methylindol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 141481839) is 5-bromo-4-N-(1-methylindol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(1-methylindol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(1-methylindol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is CN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccc5ccn(C)c5c4)n3)cc2)CC1.
What is the InChIKey of 5-bromo-4-N-(1-methylindol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is KQFMQEAYKCKJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN7/c1-30-11-13-32(14-12-30)20-7-5-18(6-8-20)28-24-26-16-21(25)23(29-24)27-19-4-3-17-9-10-31(2)22(17)15-19/h3-10,15-16H,11-14H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 5-bromo-4-N-(1-methylindol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
5-bromo-4-N-(1-methylindol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 492.43 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(1-methylindol-6-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 141481839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).