2-[[3-[[5-amino-6-[2-[bis(2-hydroxyethyl)amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino-3-imino-2-pyridinyl]amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]-(2-hydroxyethyl)amino]ethanol

C31H41N11O4 — CID 121421019

IUPAC2-[[3-[[5-amino-6-[2-[bis(2-hydroxyethyl)amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino-3-imino-2-pyridinyl]amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]-(2-hydroxyethyl)amino]ethanol
SMILES[H]/N=C1\C=C(N)/C(=N/c2c(N(CCO)CCO)nn3c(C)c(C)ccc23)N=C1Nc1c(N(CCO)CCO)nn2c(C)c(C)ccc12
InChIInChI=1S/C31H41N11O4/c1-18-5-7-24-26(30(37-41(24)20(18)3)39(9-13-43)10-14-44)34-28-22(32)17-23(33)29(36-28)35-27-25-8-6-19(2)21(4)42(25)38-31(27)40(11-15-45)12-16-46/h5-8,17,32,43-46H,9-16,33H2,1-4H3,(H,34,35,36)/b32-22+
InChIKeyJBJRHVPEZQGFFY-WEMUVCOSSA-N
MW631.74 g/mol
LogP1.21
Rot. Bonds12

About 2-[[3-[[5-amino-6-[2-[bis(2-hydroxyethyl)amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino-3-imino-2-pyridinyl]amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]-(2-hydroxyethyl)amino]ethanol

2-[[3-[[5-amino-6-[2-[bis(2-hydroxyethyl)amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino-3-imino-2-pyridinyl]amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]-(2-hydroxyethyl)amino]ethanol (PubChem CID 121421019) has the molecular formula C31H41N11O4 and a molecular weight of 631.74 g/mol. Its IUPAC name is 2-[[3-[[5-amino-6-[2-[bis(2-hydroxyethyl)amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino-3-imino-2-pyridinyl]amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[3-[[5-amino-6-[2-[bis(2-hydroxyethyl)amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino-3-imino-2-pyridinyl]amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]-(2-hydroxyethyl)amino]ethanol
PubChem CID121421019
Molecular FormulaC31H41N11O4
Molecular Weight631.74 g/mol
Exact Mass631.33
IUPAC Name2-[[3-[[5-amino-6-[2-[bis(2-hydroxyethyl)amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino-3-imino-2-pyridinyl]amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]-(2-hydroxyethyl)amino]ethanol
SMILES[H]/N=C1\C=C(N)/C(=N/c2c(N(CCO)CCO)nn3c(C)c(C)ccc23)N=C1Nc1c(N(CCO)CCO)nn2c(C)c(C)ccc12
InChIInChI=1S/C31H41N11O4/c1-18-5-7-24-26(30(37-41(24)20(18)3)39(9-13-43)10-14-44)34-28-22(32)17-23(33)29(36-28)35-27-25-8-6-19(2)21(4)42(25)38-31(27)40(11-15-45)12-16-46/h5-8,17,32,43-46H,9-16,33H2,1-4H3,(H,34,35,36)/b32-22+
InChIKeyJBJRHVPEZQGFFY-WEMUVCOSSA-N
XLogP1.21
TPSA208.62 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500631.74
LogP ≤ 51.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[[3-[[5-amino-6-[2-[bis(2-hydroxyethyl)amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino-3-imino-2-pyridinyl]amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]-(2-hydroxyethyl)amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[5-amino-6-[2-[bis(2-hydroxyethyl)amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino-3-imino-2-pyridinyl]amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[3-[[5-amino-6-[2-[bis(2-hydroxyethyl)amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino-3-imino-2-pyridinyl]amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]-(2-hydroxyethyl)amino]ethanol (CID 121421019) is 2-[[3-[[5-amino-6-[2-[bis(2-hydroxyethyl)amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino-3-imino-2-pyridinyl]amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[[3-[[5-amino-6-[2-[bis(2-hydroxyethyl)amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino-3-imino-2-pyridinyl]amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[3-[[5-amino-6-[2-[bis(2-hydroxyethyl)amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino-3-imino-2-pyridinyl]amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]-(2-hydroxyethyl)amino]ethanol is [H]/N=C1\C=C(N)/C(=N/c2c(N(CCO)CCO)nn3c(C)c(C)ccc23)N=C1Nc1c(N(CCO)CCO)nn2c(C)c(C)ccc12.
What is the InChIKey of 2-[[3-[[5-amino-6-[2-[bis(2-hydroxyethyl)amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino-3-imino-2-pyridinyl]amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]-(2-hydroxyethyl)amino]ethanol?
The InChIKey is JBJRHVPEZQGFFY-WEMUVCOSSA-N. The full InChI is InChI=1S/C31H41N11O4/c1-18-5-7-24-26(30(37-41(24)20(18)3)39(9-13-43)10-14-44)34-28-22(32)17-23(33)29(36-28)35-27-25-8-6-19(2)21(4)42(25)38-31(27)40(11-15-45)12-16-46/h5-8,17,32,43-46H,9-16,33H2,1-4H3,(H,34,35,36)/b32-22+.
What are the key properties of 2-[[3-[[5-amino-6-[2-[bis(2-hydroxyethyl)amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino-3-imino-2-pyridinyl]amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]-(2-hydroxyethyl)amino]ethanol?
2-[[3-[[5-amino-6-[2-[bis(2-hydroxyethyl)amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino-3-imino-2-pyridinyl]amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]-(2-hydroxyethyl)amino]ethanol has a molecular weight of 631.74 g/mol, XLogP of 1.21, 12 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[5-amino-6-[2-[bis(2-hydroxyethyl)amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-3-yl]imino-3-imino-2-pyridinyl]amino]-6,7-dimethylpyrazolo[1,5-a]pyridin-2-yl]-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 121421019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).