4-[3-[3,5-dichloro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine

C25H23Cl2N7 — CID 171629668

IUPAC4-[3-[3,5-dichloro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine
SMILESC#CCN1CCN(c2c(Cl)cc(-n3c(C)nc4ccc(-c5ccnc(N)c5)nc43)cc2Cl)CC1
InChIInChI=1S/C25H23Cl2N7/c1-3-8-32-9-11-33(12-10-32)24-19(26)14-18(15-20(24)27)34-16(2)30-22-5-4-21(31-25(22)34)17-6-7-29-23(28)13-17/h1,4-7,13-15H,8-12H2,2H3,(H2,28,29)
InChIKeyMDQNYLWWYNWGDQ-UHFFFAOYSA-N
MW492.41 g/mol
LogP4.44
Rot. Bonds4

About 4-[3-[3,5-dichloro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine

4-[3-[3,5-dichloro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine (PubChem CID 171629668) has the molecular formula C25H23Cl2N7 and a molecular weight of 492.41 g/mol. Its IUPAC name is 4-[3-[3,5-dichloro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-[3-[3,5-dichloro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine
PubChem CID171629668
Molecular FormulaC25H23Cl2N7
Molecular Weight492.41 g/mol
Exact Mass491.14
IUPAC Name4-[3-[3,5-dichloro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine
SMILESC#CCN1CCN(c2c(Cl)cc(-n3c(C)nc4ccc(-c5ccnc(N)c5)nc43)cc2Cl)CC1
InChIInChI=1S/C25H23Cl2N7/c1-3-8-32-9-11-33(12-10-32)24-19(26)14-18(15-20(24)27)34-16(2)30-22-5-4-21(31-25(22)34)17-6-7-29-23(28)13-17/h1,4-7,13-15H,8-12H2,2H3,(H2,28,29)
InChIKeyMDQNYLWWYNWGDQ-UHFFFAOYSA-N
XLogP4.44
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-[3-[3,5-dichloro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine?
The IUPAC name of 4-[3-[3,5-dichloro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine (CID 171629668) is 4-[3-[3,5-dichloro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine.
What is the SMILES notation for 4-[3-[3,5-dichloro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine?
The canonical SMILES for 4-[3-[3,5-dichloro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine is C#CCN1CCN(c2c(Cl)cc(-n3c(C)nc4ccc(-c5ccnc(N)c5)nc43)cc2Cl)CC1.
What is the InChIKey of 4-[3-[3,5-dichloro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine?
The InChIKey is MDQNYLWWYNWGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N7/c1-3-8-32-9-11-33(12-10-32)24-19(26)14-18(15-20(24)27)34-16(2)30-22-5-4-21(31-25(22)34)17-6-7-29-23(28)13-17/h1,4-7,13-15H,8-12H2,2H3,(H2,28,29).
What are the key properties of 4-[3-[3,5-dichloro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine?
4-[3-[3,5-dichloro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine has a molecular weight of 492.41 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,5-dichloro-4-(4-prop-2-ynylpiperazin-1-yl)phenyl]-2-methylimidazo[4,5-b]pyridin-5-yl]pyridin-2-amine is sourced from PubChem (CID 171629668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).