(5S)-5-methyl-3-[3-[4-(4-methylpiperazin-1-yl)-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]cyclohepta-1,3,6-trien-1-amine

C27H30N8 — CID 154655067

IUPAC(5S)-5-methyl-3-[3-[4-(4-methylpiperazin-1-yl)-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]cyclohepta-1,3,6-trien-1-amine
SMILESC[C@H]1C=CC(N)=CC(c2ccc3[nH]nc(-c4nc5c([nH]4)CC=CC=C5N4CCN(C)CC4)c3n2)=C1
InChIInChI=1S/C27H30N8/c1-17-7-8-19(28)16-18(15-17)20-9-10-22-25(29-20)26(33-32-22)27-30-21-5-3-4-6-23(24(21)31-27)35-13-11-34(2)12-14-35/h3-4,6-10,15-17H,5,11-14,28H2,1-2H3,(H,30,31)(H,32,33)/t17-/m0/s1
InChIKeyGUIVPKVBQFYYCO-KRWDZBQOSA-N
MW466.59 g/mol
LogP3.48
Rot. Bonds3

About (5S)-5-methyl-3-[3-[4-(4-methylpiperazin-1-yl)-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]cyclohepta-1,3,6-trien-1-amine

(5S)-5-methyl-3-[3-[4-(4-methylpiperazin-1-yl)-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]cyclohepta-1,3,6-trien-1-amine (PubChem CID 154655067) has the molecular formula C27H30N8 and a molecular weight of 466.59 g/mol. Its IUPAC name is (5S)-5-methyl-3-[3-[4-(4-methylpiperazin-1-yl)-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]cyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Name(5S)-5-methyl-3-[3-[4-(4-methylpiperazin-1-yl)-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]cyclohepta-1,3,6-trien-1-amine
PubChem CID154655067
Molecular FormulaC27H30N8
Molecular Weight466.59 g/mol
Exact Mass466.26
IUPAC Name(5S)-5-methyl-3-[3-[4-(4-methylpiperazin-1-yl)-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]cyclohepta-1,3,6-trien-1-amine
SMILESC[C@H]1C=CC(N)=CC(c2ccc3[nH]nc(-c4nc5c([nH]4)CC=CC=C5N4CCN(C)CC4)c3n2)=C1
InChIInChI=1S/C27H30N8/c1-17-7-8-19(28)16-18(15-17)20-9-10-22-25(29-20)26(33-32-22)27-30-21-5-3-4-6-23(24(21)31-27)35-13-11-34(2)12-14-35/h3-4,6-10,15-17H,5,11-14,28H2,1-2H3,(H,30,31)(H,32,33)/t17-/m0/s1
InChIKeyGUIVPKVBQFYYCO-KRWDZBQOSA-N
XLogP3.48
TPSA102.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5S)-5-methyl-3-[3-[4-(4-methylpiperazin-1-yl)-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]cyclohepta-1,3,6-trien-1-amine with MolForge

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Related Compounds

2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-piperidin-1-yl-1,8-dihydrocyclohepta[d]imidazole
CID 137032951
4-(4-methylpiperazin-1-yl)-2-(5-pyrazin-2-yl-1H-indazol-3-yl)-1,8-dihydrocyclohepta[d]imidazole
CID 145035939
3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[4,3-b]pyridine
CID 137110468
3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-5-(1,2,3,6-tetrahydropyridin-4-yl)-1H-pyrazolo[4,3-b]pyridine
CID 137312297
1-[6-[3-[7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine
CID 137042626
2-[5-(2,3-dimethylimidazol-4-yl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-7-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridine
CID 137042025
3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridine
CID 137109131
N-(3-methylbut-1-en-2-yl)-5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
CID 137034076
N-[5-[3-[7-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
CID 137311874
3-[4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-piperidin-4-yl-1H-pyrazolo[4,3-b]pyridine
CID 137112601
(3R,5S)-3,5-dimethyl-4-[3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]piperazine-1-carboxylic acid
CID 146448895
2-[3-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-b]pyridin-5-yl]benzonitrile
CID 134327531

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-3-[3-[4-(4-methylpiperazin-1-yl)-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]cyclohepta-1,3,6-trien-1-amine?
The IUPAC name of (5S)-5-methyl-3-[3-[4-(4-methylpiperazin-1-yl)-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]cyclohepta-1,3,6-trien-1-amine (CID 154655067) is (5S)-5-methyl-3-[3-[4-(4-methylpiperazin-1-yl)-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]cyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for (5S)-5-methyl-3-[3-[4-(4-methylpiperazin-1-yl)-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]cyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for (5S)-5-methyl-3-[3-[4-(4-methylpiperazin-1-yl)-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]cyclohepta-1,3,6-trien-1-amine is C[C@H]1C=CC(N)=CC(c2ccc3[nH]nc(-c4nc5c([nH]4)CC=CC=C5N4CCN(C)CC4)c3n2)=C1.
What is the InChIKey of (5S)-5-methyl-3-[3-[4-(4-methylpiperazin-1-yl)-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]cyclohepta-1,3,6-trien-1-amine?
The InChIKey is GUIVPKVBQFYYCO-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H30N8/c1-17-7-8-19(28)16-18(15-17)20-9-10-22-25(29-20)26(33-32-22)27-30-21-5-3-4-6-23(24(21)31-27)35-13-11-34(2)12-14-35/h3-4,6-10,15-17H,5,11-14,28H2,1-2H3,(H,30,31)(H,32,33)/t17-/m0/s1.
What are the key properties of (5S)-5-methyl-3-[3-[4-(4-methylpiperazin-1-yl)-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]cyclohepta-1,3,6-trien-1-amine?
(5S)-5-methyl-3-[3-[4-(4-methylpiperazin-1-yl)-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]cyclohepta-1,3,6-trien-1-amine has a molecular weight of 466.59 g/mol, XLogP of 3.48, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-3-[3-[4-(4-methylpiperazin-1-yl)-1,8-dihydrocyclohepta[d]imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]cyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 154655067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).