3-[5-(3,5-dimethylpyrazin-2-yl)pyridine-2-carboximidoyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridin-2-amine;ethane

C34H41N7 — CID 170705173

IUPAC3-[5-(3,5-dimethylpyrazin-2-yl)pyridine-2-carboximidoyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridin-2-amine;ethane
SMILESCC.[H]/N=C(\c1ccc(-c2ncc(C)nc2C)cn1)c1cc(-c2ccc3c(c2)CCC(N2CCCC2)CC3)cnc1N
InChIInChI=1S/C32H35N7.C2H6/c1-20-17-36-31(21(2)38-20)25-9-12-29(35-18-25)30(33)28-16-26(19-37-32(28)34)24-6-5-22-7-10-27(11-8-23(22)15-24)39-13-3-4-14-39;1-2/h5-6,9,12,15-19,27,33H,3-4,7-8,10-11,13-14H2,1-2H3,(H2,34,37);1-2H3/b33-30-;
InChIKeyFCBRUQNLXUTBHE-LFYSYJDQSA-N
MW547.75 g/mol
LogP6.59
Rot. Bonds5

About 3-[5-(3,5-dimethylpyrazin-2-yl)pyridine-2-carboximidoyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridin-2-amine;ethane

3-[5-(3,5-dimethylpyrazin-2-yl)pyridine-2-carboximidoyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridin-2-amine;ethane (PubChem CID 170705173) has the molecular formula C34H41N7 and a molecular weight of 547.75 g/mol. Its IUPAC name is 3-[5-(3,5-dimethylpyrazin-2-yl)pyridine-2-carboximidoyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridin-2-amine;ethane.

Molecular Properties

Compound Name3-[5-(3,5-dimethylpyrazin-2-yl)pyridine-2-carboximidoyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridin-2-amine;ethane
PubChem CID170705173
Molecular FormulaC34H41N7
Molecular Weight547.75 g/mol
Exact Mass547.34
IUPAC Name3-[5-(3,5-dimethylpyrazin-2-yl)pyridine-2-carboximidoyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridin-2-amine;ethane
SMILESCC.[H]/N=C(\c1ccc(-c2ncc(C)nc2C)cn1)c1cc(-c2ccc3c(c2)CCC(N2CCCC2)CC3)cnc1N
InChIInChI=1S/C32H35N7.C2H6/c1-20-17-36-31(21(2)38-20)25-9-12-29(35-18-25)30(33)28-16-26(19-37-32(28)34)24-6-5-22-7-10-27(11-8-23(22)15-24)39-13-3-4-14-39;1-2/h5-6,9,12,15-19,27,33H,3-4,7-8,10-11,13-14H2,1-2H3,(H2,34,37);1-2H3/b33-30-;
InChIKeyFCBRUQNLXUTBHE-LFYSYJDQSA-N
XLogP6.59
TPSA104.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.75
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[5-(3,5-dimethylpyrazin-2-yl)pyridine-2-carboximidoyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridin-2-amine;ethane with MolForge

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Related Compounds

2-[4-[2-amino-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridine-3-carboximidoyl]-2-chlorophenyl]propan-2-ol
CID 166137594
3-(4-cyclopropylsulfonylbenzenecarboximidoyl)-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridin-2-amine;molecular hydrogen
CID 166137808
5-[(7S)-7-[2-(ethoxymethyl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-3-[5-(3-methyl-2-pyridinyl)pyridine-2-carboximidoyl]pyridin-2-amine;molecular hydrogen
CID 177155570
1-[2-[4-[2-amino-5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-3-pyridinyl]pyrrolidin-2-one
CID 170705082
4-[4-[2-amino-5-[7-methyl-7-(2-methylpyrrolidin-1-yl)-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-1-methylpiperazin-2-one
CID 166137626
2-amino-5-[3-methyl-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 126671603
3-[4-(3,5-dimethylpyrazin-2-yl)phenyl]-5-[(7S)-7-methyl-7-[(2R)-2-methylpyrrolidin-1-yl]-5,6,8,9-tetrahydrobenzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine
CID 170451784
2-amino-5-[3-amino-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 126671897
3-(4-ethylsulfonylphenyl)-5-[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridine
CID 166137814
1-[6-(3,4-difluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]pyrrolidine
CID 24754190
2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine
CID 175860154
8-[5-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-(2-trimethylsilylethoxymethylamino)pyridine-3-carboximidoyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 171761355

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-dimethylpyrazin-2-yl)pyridine-2-carboximidoyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridin-2-amine;ethane?
The IUPAC name of 3-[5-(3,5-dimethylpyrazin-2-yl)pyridine-2-carboximidoyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridin-2-amine;ethane (CID 170705173) is 3-[5-(3,5-dimethylpyrazin-2-yl)pyridine-2-carboximidoyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridin-2-amine;ethane.
What is the SMILES notation for 3-[5-(3,5-dimethylpyrazin-2-yl)pyridine-2-carboximidoyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridin-2-amine;ethane?
The canonical SMILES for 3-[5-(3,5-dimethylpyrazin-2-yl)pyridine-2-carboximidoyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridin-2-amine;ethane is CC.[H]/N=C(\c1ccc(-c2ncc(C)nc2C)cn1)c1cc(-c2ccc3c(c2)CCC(N2CCCC2)CC3)cnc1N.
What is the InChIKey of 3-[5-(3,5-dimethylpyrazin-2-yl)pyridine-2-carboximidoyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridin-2-amine;ethane?
The InChIKey is FCBRUQNLXUTBHE-LFYSYJDQSA-N. The full InChI is InChI=1S/C32H35N7.C2H6/c1-20-17-36-31(21(2)38-20)25-9-12-29(35-18-25)30(33)28-16-26(19-37-32(28)34)24-6-5-22-7-10-27(11-8-23(22)15-24)39-13-3-4-14-39;1-2/h5-6,9,12,15-19,27,33H,3-4,7-8,10-11,13-14H2,1-2H3,(H2,34,37);1-2H3/b33-30-;.
What are the key properties of 3-[5-(3,5-dimethylpyrazin-2-yl)pyridine-2-carboximidoyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridin-2-amine;ethane?
3-[5-(3,5-dimethylpyrazin-2-yl)pyridine-2-carboximidoyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridin-2-amine;ethane has a molecular weight of 547.75 g/mol, XLogP of 6.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,5-dimethylpyrazin-2-yl)pyridine-2-carboximidoyl]-5-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyridin-2-amine;ethane is sourced from PubChem (CID 170705173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).