5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine

C30H34Cl2N6O3 — CID 90166024

IUPAC5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine
SMILESCOc1cc(Nc2ncc(C#Cc3c(Cl)c(OC)cc(OC)c3Cl)cn2)ccc1N1CCC(N2CCNCC2)CC1
InChIInChI=1S/C30H34Cl2N6O3/c1-39-25-16-21(5-7-24(25)38-12-8-22(9-13-38)37-14-10-33-11-15-37)36-30-34-18-20(19-35-30)4-6-23-28(31)26(40-2)17-27(41-3)29(23)32/h5,7,16-19,22,33H,8-15H2,1-3H3,(H,34,35,36)
InChIKeyDIMPEJQGJWFEDV-UHFFFAOYSA-N
MW597.55 g/mol
LogP4.83
Rot. Bonds7

About 5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine

5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 90166024) has the molecular formula C30H34Cl2N6O3 and a molecular weight of 597.55 g/mol. Its IUPAC name is 5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine
PubChem CID90166024
Molecular FormulaC30H34Cl2N6O3
Molecular Weight597.55 g/mol
Exact Mass596.21
IUPAC Name5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine
SMILESCOc1cc(Nc2ncc(C#Cc3c(Cl)c(OC)cc(OC)c3Cl)cn2)ccc1N1CCC(N2CCNCC2)CC1
InChIInChI=1S/C30H34Cl2N6O3/c1-39-25-16-21(5-7-24(25)38-12-8-22(9-13-38)37-14-10-33-11-15-37)36-30-34-18-20(19-35-30)4-6-23-28(31)26(40-2)17-27(41-3)29(23)32/h5,7,16-19,22,33H,8-15H2,1-3H3,(H,34,35,36)
InChIKeyDIMPEJQGJWFEDV-UHFFFAOYSA-N
XLogP4.83
TPSA84.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.55
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine (CID 90166024) is 5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine is COc1cc(Nc2ncc(C#Cc3c(Cl)c(OC)cc(OC)c3Cl)cn2)ccc1N1CCC(N2CCNCC2)CC1.
What is the InChIKey of 5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is DIMPEJQGJWFEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N6O3/c1-39-25-16-21(5-7-24(25)38-12-8-22(9-13-38)37-14-10-33-11-15-37)36-30-34-18-20(19-35-30)4-6-23-28(31)26(40-2)17-27(41-3)29(23)32/h5,7,16-19,22,33H,8-15H2,1-3H3,(H,34,35,36).
What are the key properties of 5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine?
5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 597.55 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 90166024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).