1-[4-[5-(3-morpholin-4-ylphenyl)-2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutan-1-amine

C30H29N5OS — CID 71138331

IUPAC1-[4-[5-(3-morpholin-4-ylphenyl)-2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutan-1-amine
SMILESNC1(c2ccc(-n3c(-c4cccs4)nc4ccc(-c5cccc(N6CCOCC6)c5)nc43)cc2)CCC1
InChIInChI=1S/C30H29N5OS/c31-30(13-3-14-30)22-7-9-23(10-8-22)35-28-26(33-29(35)27-6-2-19-37-27)12-11-25(32-28)21-4-1-5-24(20-21)34-15-17-36-18-16-34/h1-2,4-12,19-20H,3,13-18,31H2
InChIKeyMNQGKCWZWMRMHD-UHFFFAOYSA-N
MW507.66 g/mol
LogP5.99
Rot. Bonds5

About 1-[4-[5-(3-morpholin-4-ylphenyl)-2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutan-1-amine

1-[4-[5-(3-morpholin-4-ylphenyl)-2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutan-1-amine (PubChem CID 71138331) has the molecular formula C30H29N5OS and a molecular weight of 507.66 g/mol. Its IUPAC name is 1-[4-[5-(3-morpholin-4-ylphenyl)-2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[4-[5-(3-morpholin-4-ylphenyl)-2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutan-1-amine
PubChem CID71138331
Molecular FormulaC30H29N5OS
Molecular Weight507.66 g/mol
Exact Mass507.21
IUPAC Name1-[4-[5-(3-morpholin-4-ylphenyl)-2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutan-1-amine
SMILESNC1(c2ccc(-n3c(-c4cccs4)nc4ccc(-c5cccc(N6CCOCC6)c5)nc43)cc2)CCC1
InChIInChI=1S/C30H29N5OS/c31-30(13-3-14-30)22-7-9-23(10-8-22)35-28-26(33-29(35)27-6-2-19-37-27)12-11-25(32-28)21-4-1-5-24(20-21)34-15-17-36-18-16-34/h1-2,4-12,19-20H,3,13-18,31H2
InChIKeyMNQGKCWZWMRMHD-UHFFFAOYSA-N
XLogP5.99
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3-morpholin-4-ylphenyl)-2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutan-1-amine?
The IUPAC name of 1-[4-[5-(3-morpholin-4-ylphenyl)-2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutan-1-amine (CID 71138331) is 1-[4-[5-(3-morpholin-4-ylphenyl)-2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutan-1-amine.
What is the SMILES notation for 1-[4-[5-(3-morpholin-4-ylphenyl)-2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutan-1-amine?
The canonical SMILES for 1-[4-[5-(3-morpholin-4-ylphenyl)-2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutan-1-amine is NC1(c2ccc(-n3c(-c4cccs4)nc4ccc(-c5cccc(N6CCOCC6)c5)nc43)cc2)CCC1.
What is the InChIKey of 1-[4-[5-(3-morpholin-4-ylphenyl)-2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutan-1-amine?
The InChIKey is MNQGKCWZWMRMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5OS/c31-30(13-3-14-30)22-7-9-23(10-8-22)35-28-26(33-29(35)27-6-2-19-37-27)12-11-25(32-28)21-4-1-5-24(20-21)34-15-17-36-18-16-34/h1-2,4-12,19-20H,3,13-18,31H2.
What are the key properties of 1-[4-[5-(3-morpholin-4-ylphenyl)-2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutan-1-amine?
1-[4-[5-(3-morpholin-4-ylphenyl)-2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutan-1-amine has a molecular weight of 507.66 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3-morpholin-4-ylphenyl)-2-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl]phenyl]cyclobutan-1-amine is sourced from PubChem (CID 71138331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).