6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]pyridazine-4-carbonitrile

C29H21N9 — CID 171496011

IUPAC6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]pyridazine-4-carbonitrile
SMILESN#Cc1cnnc(NCc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)c1
InChIInChI=1S/C29H21N9/c30-16-20-15-26(37-34-18-20)33-17-19-8-10-22(11-9-19)38-28(23-7-4-14-32-27(23)31)36-25-13-12-24(35-29(25)38)21-5-2-1-3-6-21/h1-15,18H,17H2,(H2,31,32)(H,33,37)
InChIKeyATFYFPIUZFAOLP-UHFFFAOYSA-N
MW495.55 g/mol
LogP5.01
Rot. Bonds6

About 6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]pyridazine-4-carbonitrile

6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]pyridazine-4-carbonitrile (PubChem CID 171496011) has the molecular formula C29H21N9 and a molecular weight of 495.55 g/mol. Its IUPAC name is 6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]pyridazine-4-carbonitrile
PubChem CID171496011
Molecular FormulaC29H21N9
Molecular Weight495.55 g/mol
Exact Mass495.19
IUPAC Name6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]pyridazine-4-carbonitrile
SMILESN#Cc1cnnc(NCc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)c1
InChIInChI=1S/C29H21N9/c30-16-20-15-26(37-34-18-20)33-17-19-8-10-22(11-9-19)38-28(23-7-4-14-32-27(23)31)36-25-13-12-24(35-29(25)38)21-5-2-1-3-6-21/h1-15,18H,17H2,(H2,31,32)(H,33,37)
InChIKeyATFYFPIUZFAOLP-UHFFFAOYSA-N
XLogP5.01
TPSA131.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]pyridazine-4-carbonitrile?
The IUPAC name of 6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]pyridazine-4-carbonitrile (CID 171496011) is 6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]pyridazine-4-carbonitrile.
What is the SMILES notation for 6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]pyridazine-4-carbonitrile?
The canonical SMILES for 6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]pyridazine-4-carbonitrile is N#Cc1cnnc(NCc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)c1.
What is the InChIKey of 6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]pyridazine-4-carbonitrile?
The InChIKey is ATFYFPIUZFAOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N9/c30-16-20-15-26(37-34-18-20)33-17-19-8-10-22(11-9-19)38-28(23-7-4-14-32-27(23)31)36-25-13-12-24(35-29(25)38)21-5-2-1-3-6-21/h1-15,18H,17H2,(H2,31,32)(H,33,37).
What are the key properties of 6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]pyridazine-4-carbonitrile?
6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]pyridazine-4-carbonitrile has a molecular weight of 495.55 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methylamino]pyridazine-4-carbonitrile is sourced from PubChem (CID 171496011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).