5-[(7R,9aS)-7-[[bis[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

C29H37Cl2N13O — CID 11319767

IUPAC5-[(7R,9aS)-7-[[bis[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCc1nn(C)c(Cl)c1CN(Cc1c(C)nn(C)c1Cl)C[C@H]1CC[C@H]2CN(c3nc(N)n4nc(-c5ccco5)nc4n3)CCN2C1
InChIInChI=1S/C29H37Cl2N13O/c1-17-21(24(30)39(3)36-17)15-41(16-22-18(2)37-40(4)25(22)31)12-19-7-8-20-14-43(10-9-42(20)13-19)28-34-27(32)44-29(35-28)33-26(38-44)23-6-5-11-45-23/h5-6,11,19-20H,7-10,12-16H2,1-4H3,(H2,32,33,34,35,38)/t19-,20+/m1/s1
InChIKeyCDSXPZHISTVUSW-UXHICEINSA-N
MW654.61 g/mol
LogP3.36
Rot. Bonds8

About 5-[(7R,9aS)-7-[[bis[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

5-[(7R,9aS)-7-[[bis[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 11319767) has the molecular formula C29H37Cl2N13O and a molecular weight of 654.61 g/mol. Its IUPAC name is 5-[(7R,9aS)-7-[[bis[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name5-[(7R,9aS)-7-[[bis[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID11319767
Molecular FormulaC29H37Cl2N13O
Molecular Weight654.61 g/mol
Exact Mass653.26
IUPAC Name5-[(7R,9aS)-7-[[bis[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCc1nn(C)c(Cl)c1CN(Cc1c(C)nn(C)c1Cl)C[C@H]1CC[C@H]2CN(c3nc(N)n4nc(-c5ccco5)nc4n3)CCN2C1
InChIInChI=1S/C29H37Cl2N13O/c1-17-21(24(30)39(3)36-17)15-41(16-22-18(2)37-40(4)25(22)31)12-19-7-8-20-14-43(10-9-42(20)13-19)28-34-27(32)44-29(35-28)33-26(38-44)23-6-5-11-45-23/h5-6,11,19-20H,7-10,12-16H2,1-4H3,(H2,32,33,34,35,38)/t19-,20+/m1/s1
InChIKeyCDSXPZHISTVUSW-UXHICEINSA-N
XLogP3.36
TPSA140.49 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.61
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 5-[(7R,9aS)-7-[[bis[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(7R,9aS)-7-[[bis[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 5-[(7R,9aS)-7-[[bis[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 11319767) is 5-[(7R,9aS)-7-[[bis[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 5-[(7R,9aS)-7-[[bis[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 5-[(7R,9aS)-7-[[bis[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is Cc1nn(C)c(Cl)c1CN(Cc1c(C)nn(C)c1Cl)C[C@H]1CC[C@H]2CN(c3nc(N)n4nc(-c5ccco5)nc4n3)CCN2C1.
What is the InChIKey of 5-[(7R,9aS)-7-[[bis[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is CDSXPZHISTVUSW-UXHICEINSA-N. The full InChI is InChI=1S/C29H37Cl2N13O/c1-17-21(24(30)39(3)36-17)15-41(16-22-18(2)37-40(4)25(22)31)12-19-7-8-20-14-43(10-9-42(20)13-19)28-34-27(32)44-29(35-28)33-26(38-44)23-6-5-11-45-23/h5-6,11,19-20H,7-10,12-16H2,1-4H3,(H2,32,33,34,35,38)/t19-,20+/m1/s1.
What are the key properties of 5-[(7R,9aS)-7-[[bis[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
5-[(7R,9aS)-7-[[bis[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 654.61 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7R,9aS)-7-[[bis[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]amino]methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 11319767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).