6-(2,6-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)butyl]pyrido[2,3-d]pyrimidine-2,7-diamine

C22H27Cl2N7 — CID 5328150

IUPAC6-(2,6-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)butyl]pyrido[2,3-d]pyrimidine-2,7-diamine
SMILESCN1CCN(CCCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(N)nc3n2)CC1
InChIInChI=1S/C22H27Cl2N7/c1-30-9-11-31(12-10-30)8-3-2-7-26-22-27-14-15-13-16(20(25)28-21(15)29-22)19-17(23)5-4-6-18(19)24/h4-6,13-14H,2-3,7-12H2,1H3,(H3,25,26,27,28,29)
InChIKeyUKNJCSLSBCLQMO-UHFFFAOYSA-N
MW460.41 g/mol
LogP4.02
Rot. Bonds7

About 6-(2,6-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)butyl]pyrido[2,3-d]pyrimidine-2,7-diamine

6-(2,6-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)butyl]pyrido[2,3-d]pyrimidine-2,7-diamine (PubChem CID 5328150) has the molecular formula C22H27Cl2N7 and a molecular weight of 460.41 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)butyl]pyrido[2,3-d]pyrimidine-2,7-diamine.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)butyl]pyrido[2,3-d]pyrimidine-2,7-diamine
PubChem CID5328150
Molecular FormulaC22H27Cl2N7
Molecular Weight460.41 g/mol
Exact Mass459.17
IUPAC Name6-(2,6-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)butyl]pyrido[2,3-d]pyrimidine-2,7-diamine
SMILESCN1CCN(CCCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(N)nc3n2)CC1
InChIInChI=1S/C22H27Cl2N7/c1-30-9-11-31(12-10-30)8-3-2-7-26-22-27-14-15-13-16(20(25)28-21(15)29-22)19-17(23)5-4-6-18(19)24/h4-6,13-14H,2-3,7-12H2,1H3,(H3,25,26,27,28,29)
InChIKeyUKNJCSLSBCLQMO-UHFFFAOYSA-N
XLogP4.02
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)butyl]pyrido[2,3-d]pyrimidine-2,7-diamine?
The IUPAC name of 6-(2,6-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)butyl]pyrido[2,3-d]pyrimidine-2,7-diamine (CID 5328150) is 6-(2,6-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)butyl]pyrido[2,3-d]pyrimidine-2,7-diamine.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)butyl]pyrido[2,3-d]pyrimidine-2,7-diamine?
The canonical SMILES for 6-(2,6-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)butyl]pyrido[2,3-d]pyrimidine-2,7-diamine is CN1CCN(CCCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(N)nc3n2)CC1.
What is the InChIKey of 6-(2,6-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)butyl]pyrido[2,3-d]pyrimidine-2,7-diamine?
The InChIKey is UKNJCSLSBCLQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N7/c1-30-9-11-31(12-10-30)8-3-2-7-26-22-27-14-15-13-16(20(25)28-21(15)29-22)19-17(23)5-4-6-18(19)24/h4-6,13-14H,2-3,7-12H2,1H3,(H3,25,26,27,28,29).
What are the key properties of 6-(2,6-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)butyl]pyrido[2,3-d]pyrimidine-2,7-diamine?
6-(2,6-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)butyl]pyrido[2,3-d]pyrimidine-2,7-diamine has a molecular weight of 460.41 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)butyl]pyrido[2,3-d]pyrimidine-2,7-diamine is sourced from PubChem (CID 5328150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).