2-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-1-phenylguanidine

C28H31Cl2N9 — CID 6326405

IUPAC2-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-1-phenylguanidine
SMILESCN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(/N=C(/N)Nc4ccccc4)nc3n2)CC1
InChIInChI=1S/C28H31Cl2N9/c1-38-13-15-39(16-14-38)12-6-11-32-28-33-18-19-17-21(24-22(29)9-5-10-23(24)30)26(35-25(19)37-28)36-27(31)34-20-7-3-2-4-8-20/h2-5,7-10,17-18H,6,11-16H2,1H3,(H4,31,32,33,34,35,36,37)
InChIKeyCYXWKNGEVVRUQT-UHFFFAOYSA-N
MW564.53 g/mol
LogP5.11
Rot. Bonds8

About 2-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-1-phenylguanidine

2-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-1-phenylguanidine (PubChem CID 6326405) has the molecular formula C28H31Cl2N9 and a molecular weight of 564.53 g/mol. Its IUPAC name is 2-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-1-phenylguanidine.

Molecular Properties

Compound Name2-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-1-phenylguanidine
PubChem CID6326405
Molecular FormulaC28H31Cl2N9
Molecular Weight564.53 g/mol
Exact Mass563.21
IUPAC Name2-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-1-phenylguanidine
SMILESCN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(/N=C(/N)Nc4ccccc4)nc3n2)CC1
InChIInChI=1S/C28H31Cl2N9/c1-38-13-15-39(16-14-38)12-6-11-32-28-33-18-19-17-21(24-22(29)9-5-10-23(24)30)26(35-25(19)37-28)36-27(31)34-20-7-3-2-4-8-20/h2-5,7-10,17-18H,6,11-16H2,1H3,(H4,31,32,33,34,35,36,37)
InChIKeyCYXWKNGEVVRUQT-UHFFFAOYSA-N
XLogP5.11
TPSA107.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.53
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-1-phenylguanidine?
The IUPAC name of 2-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-1-phenylguanidine (CID 6326405) is 2-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-1-phenylguanidine.
What is the SMILES notation for 2-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-1-phenylguanidine?
The canonical SMILES for 2-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-1-phenylguanidine is CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(/N=C(/N)Nc4ccccc4)nc3n2)CC1.
What is the InChIKey of 2-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-1-phenylguanidine?
The InChIKey is CYXWKNGEVVRUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N9/c1-38-13-15-39(16-14-38)12-6-11-32-28-33-18-19-17-21(24-22(29)9-5-10-23(24)30)26(35-25(19)37-28)36-27(31)34-20-7-3-2-4-8-20/h2-5,7-10,17-18H,6,11-16H2,1H3,(H4,31,32,33,34,35,36,37).
What are the key properties of 2-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-1-phenylguanidine?
2-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-1-phenylguanidine has a molecular weight of 564.53 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-1-phenylguanidine is sourced from PubChem (CID 6326405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).