6-N-[(3-chlorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[3,2-d]pyrimidine-4,6-diamine

C25H26ClN7 — CID 90645509

IUPAC6-N-[(3-chlorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[3,2-d]pyrimidine-4,6-diamine
SMILESCN1CCN(c2ccc(Nc3ncnc4ccc(NCc5cccc(Cl)c5)nc34)cc2)CC1
InChIInChI=1S/C25H26ClN7/c1-32-11-13-33(14-12-32)21-7-5-20(6-8-21)30-25-24-22(28-17-29-25)9-10-23(31-24)27-16-18-3-2-4-19(26)15-18/h2-10,15,17H,11-14,16H2,1H3,(H,27,31)(H,28,29,30)
InChIKeySINWNRPVOPGVAE-UHFFFAOYSA-N
MW459.99 g/mol
LogP4.79
Rot. Bonds6

About 6-N-[(3-chlorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[3,2-d]pyrimidine-4,6-diamine

6-N-[(3-chlorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[3,2-d]pyrimidine-4,6-diamine (PubChem CID 90645509) has the molecular formula C25H26ClN7 and a molecular weight of 459.99 g/mol. Its IUPAC name is 6-N-[(3-chlorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[3,2-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[(3-chlorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[3,2-d]pyrimidine-4,6-diamine
PubChem CID90645509
Molecular FormulaC25H26ClN7
Molecular Weight459.99 g/mol
Exact Mass459.19
IUPAC Name6-N-[(3-chlorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[3,2-d]pyrimidine-4,6-diamine
SMILESCN1CCN(c2ccc(Nc3ncnc4ccc(NCc5cccc(Cl)c5)nc34)cc2)CC1
InChIInChI=1S/C25H26ClN7/c1-32-11-13-33(14-12-32)21-7-5-20(6-8-21)30-25-24-22(28-17-29-25)9-10-23(31-24)27-16-18-3-2-4-19(26)15-18/h2-10,15,17H,11-14,16H2,1H3,(H,27,31)(H,28,29,30)
InChIKeySINWNRPVOPGVAE-UHFFFAOYSA-N
XLogP4.79
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.99
LogP ≤ 54.79
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 6-N-[(3-chlorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[3,2-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[(3-chlorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[3,2-d]pyrimidine-4,6-diamine (CID 90645509) is 6-N-[(3-chlorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[3,2-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[(3-chlorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[3,2-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[(3-chlorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[3,2-d]pyrimidine-4,6-diamine is CN1CCN(c2ccc(Nc3ncnc4ccc(NCc5cccc(Cl)c5)nc34)cc2)CC1.
What is the InChIKey of 6-N-[(3-chlorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[3,2-d]pyrimidine-4,6-diamine?
The InChIKey is SINWNRPVOPGVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7/c1-32-11-13-33(14-12-32)21-7-5-20(6-8-21)30-25-24-22(28-17-29-25)9-10-23(31-24)27-16-18-3-2-4-19(26)15-18/h2-10,15,17H,11-14,16H2,1H3,(H,27,31)(H,28,29,30).
What are the key properties of 6-N-[(3-chlorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[3,2-d]pyrimidine-4,6-diamine?
6-N-[(3-chlorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[3,2-d]pyrimidine-4,6-diamine has a molecular weight of 459.99 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(3-chlorophenyl)methyl]-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[3,2-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 90645509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).