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

C28H39Cl2N9 — CID 5328183

IUPAC1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-2,3-di(propan-2-yl)guanidine
SMILESCC(C)/N=C(/Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl)NC(C)C
InChIInChI=1S/C28H39Cl2N9/c1-18(2)33-28(34-19(3)4)37-26-21(24-22(29)8-6-9-23(24)30)16-20-17-32-27(36-25(20)35-26)31-10-7-11-39-14-12-38(5)13-15-39/h6,8-9,16-19H,7,10-15H2,1-5H3,(H3,31,32,33,34,35,36,37)
InChIKeyREFGSJLMEHGIDI-UHFFFAOYSA-N
MW572.59 g/mol
LogP5.22
Rot. Bonds9

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

1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-2,3-di(propan-2-yl)guanidine (PubChem CID 5328183) has the molecular formula C28H39Cl2N9 and a molecular weight of 572.59 g/mol. Its IUPAC name is 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-2,3-di(propan-2-yl)guanidine.

Molecular Properties

Compound Name1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-2,3-di(propan-2-yl)guanidine
PubChem CID5328183
Molecular FormulaC28H39Cl2N9
Molecular Weight572.59 g/mol
Exact Mass571.27
IUPAC Name1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-2,3-di(propan-2-yl)guanidine
SMILESCC(C)/N=C(/Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl)NC(C)C
InChIInChI=1S/C28H39Cl2N9/c1-18(2)33-28(34-19(3)4)37-26-21(24-22(29)8-6-9-23(24)30)16-20-17-32-27(36-25(20)35-26)31-10-7-11-39-14-12-38(5)13-15-39/h6,8-9,16-19H,7,10-15H2,1-5H3,(H3,31,32,33,34,35,36,37)
InChIKeyREFGSJLMEHGIDI-UHFFFAOYSA-N
XLogP5.22
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.59
LogP ≤ 55.22
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 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-2,3-di(propan-2-yl)guanidine?
The IUPAC name of 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-2,3-di(propan-2-yl)guanidine (CID 5328183) is 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-2,3-di(propan-2-yl)guanidine.
What is the SMILES notation for 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-2,3-di(propan-2-yl)guanidine?
The canonical SMILES for 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-2,3-di(propan-2-yl)guanidine is CC(C)/N=C(/Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl)NC(C)C.
What is the InChIKey of 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-2,3-di(propan-2-yl)guanidine?
The InChIKey is REFGSJLMEHGIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39Cl2N9/c1-18(2)33-28(34-19(3)4)37-26-21(24-22(29)8-6-9-23(24)30)16-20-17-32-27(36-25(20)35-26)31-10-7-11-39-14-12-38(5)13-15-39/h6,8-9,16-19H,7,10-15H2,1-5H3,(H3,31,32,33,34,35,36,37).
What are the key properties of 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-2,3-di(propan-2-yl)guanidine?
1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-2,3-di(propan-2-yl)guanidine has a molecular weight of 572.59 g/mol, XLogP of 5.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]-2,3-di(propan-2-yl)guanidine is sourced from PubChem (CID 5328183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).