N-[(2-ethylphenyl)methyl]-5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine

C28H34N6 — CID 161431998

IUPACN-[(2-ethylphenyl)methyl]-5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCCc1ccccc1CNc1nc(Cc2ccc(N3CCN(C)CC3)cc2)nc2ccn(C)c12
InChIInChI=1S/C28H34N6/c1-4-22-7-5-6-8-23(22)20-29-28-27-25(13-14-33(27)3)30-26(31-28)19-21-9-11-24(12-10-21)34-17-15-32(2)16-18-34/h5-14H,4,15-20H2,1-3H3,(H,29,30,31)
InChIKeyVYDJTGDBISVPEH-UHFFFAOYSA-N
MW454.62 g/mol
LogP4.49
Rot. Bonds7

About N-[(2-ethylphenyl)methyl]-5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine

N-[(2-ethylphenyl)methyl]-5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 161431998) has the molecular formula C28H34N6 and a molecular weight of 454.62 g/mol. Its IUPAC name is N-[(2-ethylphenyl)methyl]-5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2-ethylphenyl)methyl]-5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID161431998
Molecular FormulaC28H34N6
Molecular Weight454.62 g/mol
Exact Mass454.28
IUPAC NameN-[(2-ethylphenyl)methyl]-5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCCc1ccccc1CNc1nc(Cc2ccc(N3CCN(C)CC3)cc2)nc2ccn(C)c12
InChIInChI=1S/C28H34N6/c1-4-22-7-5-6-8-23(22)20-29-28-27-25(13-14-33(27)3)30-26(31-28)19-21-9-11-24(12-10-21)34-17-15-32(2)16-18-34/h5-14H,4,15-20H2,1-3H3,(H,29,30,31)
InChIKeyVYDJTGDBISVPEH-UHFFFAOYSA-N
XLogP4.49
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethylphenyl)methyl]-5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[(2-ethylphenyl)methyl]-5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine (CID 161431998) is N-[(2-ethylphenyl)methyl]-5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(2-ethylphenyl)methyl]-5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[(2-ethylphenyl)methyl]-5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine is CCc1ccccc1CNc1nc(Cc2ccc(N3CCN(C)CC3)cc2)nc2ccn(C)c12.
What is the InChIKey of N-[(2-ethylphenyl)methyl]-5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is VYDJTGDBISVPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6/c1-4-22-7-5-6-8-23(22)20-29-28-27-25(13-14-33(27)3)30-26(31-28)19-21-9-11-24(12-10-21)34-17-15-32(2)16-18-34/h5-14H,4,15-20H2,1-3H3,(H,29,30,31).
What are the key properties of N-[(2-ethylphenyl)methyl]-5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine?
N-[(2-ethylphenyl)methyl]-5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 454.62 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethylphenyl)methyl]-5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 161431998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).