N-propan-2-yl-5-[3-(4-thiophen-3-yl-1,8-dihydropyrrolo[2,3-c]azepin-2-yl)-1,7-dihydrocyclohepta[c]pyrazol-5-yl]pyridin-3-amine

C28H26N6S — CID 145246645

IUPACN-propan-2-yl-5-[3-(4-thiophen-3-yl-1,8-dihydropyrrolo[2,3-c]azepin-2-yl)-1,7-dihydrocyclohepta[c]pyrazol-5-yl]pyridin-3-amine
SMILESCC(C)Nc1cncc(C2=CCC=c3[nH]nc(-c4cc5c([nH]4)CN=CC=C5c4ccsc4)c3=C2)c1
InChIInChI=1S/C28H26N6S/c1-17(2)31-21-10-20(13-30-14-21)18-4-3-5-25-24(11-18)28(34-33-25)26-12-23-22(19-7-9-35-16-19)6-8-29-15-27(23)32-26/h4-14,16-17,31-33H,3,15H2,1-2H3
InChIKeyMCXFEGKJCIEPQF-UHFFFAOYSA-N
MW478.63 g/mol
LogP4.75
Rot. Bonds5

About N-propan-2-yl-5-[3-(4-thiophen-3-yl-1,8-dihydropyrrolo[2,3-c]azepin-2-yl)-1,7-dihydrocyclohepta[c]pyrazol-5-yl]pyridin-3-amine

N-propan-2-yl-5-[3-(4-thiophen-3-yl-1,8-dihydropyrrolo[2,3-c]azepin-2-yl)-1,7-dihydrocyclohepta[c]pyrazol-5-yl]pyridin-3-amine (PubChem CID 145246645) has the molecular formula C28H26N6S and a molecular weight of 478.63 g/mol. Its IUPAC name is N-propan-2-yl-5-[3-(4-thiophen-3-yl-1,8-dihydropyrrolo[2,3-c]azepin-2-yl)-1,7-dihydrocyclohepta[c]pyrazol-5-yl]pyridin-3-amine.

Molecular Properties

Compound NameN-propan-2-yl-5-[3-(4-thiophen-3-yl-1,8-dihydropyrrolo[2,3-c]azepin-2-yl)-1,7-dihydrocyclohepta[c]pyrazol-5-yl]pyridin-3-amine
PubChem CID145246645
Molecular FormulaC28H26N6S
Molecular Weight478.63 g/mol
Exact Mass478.19
IUPAC NameN-propan-2-yl-5-[3-(4-thiophen-3-yl-1,8-dihydropyrrolo[2,3-c]azepin-2-yl)-1,7-dihydrocyclohepta[c]pyrazol-5-yl]pyridin-3-amine
SMILESCC(C)Nc1cncc(C2=CCC=c3[nH]nc(-c4cc5c([nH]4)CN=CC=C5c4ccsc4)c3=C2)c1
InChIInChI=1S/C28H26N6S/c1-17(2)31-21-10-20(13-30-14-21)18-4-3-5-25-24(11-18)28(34-33-25)26-12-23-22(19-7-9-35-16-19)6-8-29-15-27(23)32-26/h4-14,16-17,31-33H,3,15H2,1-2H3
InChIKeyMCXFEGKJCIEPQF-UHFFFAOYSA-N
XLogP4.75
TPSA81.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[9-[4-(5-methylthiophen-2-yl)-1,8-dihydropyrrolo[2,3-c]azepin-2-yl]-10,11-diazatricyclo[6.3.0.03,5]undeca-1,5,7,9-tetraen-6-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 145247015
N-[5-[3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1,7-dihydrocyclohepta[c]pyrazol-5-yl]-3-pyridinyl]-3-methylbutanamide
CID 145245892
N-propan-2-yl-5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
CID 138603373
N-propan-2-yl-5-[4-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydrocinnolin-6-yl]pyridin-3-amine
CID 145308793
2-methyl-N-[5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]propanamide
CID 137033428
N-(3-methylbut-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
CID 145246857
N-(4-methylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine
CID 137087102
5-[4-fluoro-3-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-propan-2-ylpyridin-3-amine
CID 136945337
2-methyl-1-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol
CID 137291843
5-[7-fluoro-3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2H-indazol-5-yl]-N-propan-2-ylpyridin-3-amine
CID 137134490
3-methyl-N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
CID 136946578
3-methyl-N-[5-[3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]butanamide
CID 137055634

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-5-[3-(4-thiophen-3-yl-1,8-dihydropyrrolo[2,3-c]azepin-2-yl)-1,7-dihydrocyclohepta[c]pyrazol-5-yl]pyridin-3-amine?
The IUPAC name of N-propan-2-yl-5-[3-(4-thiophen-3-yl-1,8-dihydropyrrolo[2,3-c]azepin-2-yl)-1,7-dihydrocyclohepta[c]pyrazol-5-yl]pyridin-3-amine (CID 145246645) is N-propan-2-yl-5-[3-(4-thiophen-3-yl-1,8-dihydropyrrolo[2,3-c]azepin-2-yl)-1,7-dihydrocyclohepta[c]pyrazol-5-yl]pyridin-3-amine.
What is the SMILES notation for N-propan-2-yl-5-[3-(4-thiophen-3-yl-1,8-dihydropyrrolo[2,3-c]azepin-2-yl)-1,7-dihydrocyclohepta[c]pyrazol-5-yl]pyridin-3-amine?
The canonical SMILES for N-propan-2-yl-5-[3-(4-thiophen-3-yl-1,8-dihydropyrrolo[2,3-c]azepin-2-yl)-1,7-dihydrocyclohepta[c]pyrazol-5-yl]pyridin-3-amine is CC(C)Nc1cncc(C2=CCC=c3[nH]nc(-c4cc5c([nH]4)CN=CC=C5c4ccsc4)c3=C2)c1.
What is the InChIKey of N-propan-2-yl-5-[3-(4-thiophen-3-yl-1,8-dihydropyrrolo[2,3-c]azepin-2-yl)-1,7-dihydrocyclohepta[c]pyrazol-5-yl]pyridin-3-amine?
The InChIKey is MCXFEGKJCIEPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6S/c1-17(2)31-21-10-20(13-30-14-21)18-4-3-5-25-24(11-18)28(34-33-25)26-12-23-22(19-7-9-35-16-19)6-8-29-15-27(23)32-26/h4-14,16-17,31-33H,3,15H2,1-2H3.
What are the key properties of N-propan-2-yl-5-[3-(4-thiophen-3-yl-1,8-dihydropyrrolo[2,3-c]azepin-2-yl)-1,7-dihydrocyclohepta[c]pyrazol-5-yl]pyridin-3-amine?
N-propan-2-yl-5-[3-(4-thiophen-3-yl-1,8-dihydropyrrolo[2,3-c]azepin-2-yl)-1,7-dihydrocyclohepta[c]pyrazol-5-yl]pyridin-3-amine has a molecular weight of 478.63 g/mol, XLogP of 4.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-5-[3-(4-thiophen-3-yl-1,8-dihydropyrrolo[2,3-c]azepin-2-yl)-1,7-dihydrocyclohepta[c]pyrazol-5-yl]pyridin-3-amine is sourced from PubChem (CID 145246645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).