N'-[4,6-dimethyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-3-yl]-N,N-dimethylmethanimidamide

C21H25N7OS — CID 660110

IUPACN'-[4,6-dimethyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-3-yl]-N,N-dimethylmethanimidamide
SMILESCc1cc(C)c2c(/N=C/N(C)C)c(C(=O)N3CCN(c4ncccn4)CC3)sc2n1
InChIInChI=1S/C21H25N7OS/c1-14-12-15(2)25-19-16(14)17(24-13-26(3)4)18(30-19)20(29)27-8-10-28(11-9-27)21-22-6-5-7-23-21/h5-7,12-13H,8-11H2,1-4H3/b24-13+
InChIKeyBXICATUEGFUDGD-ZMOGYAJESA-N
MW423.55 g/mol
LogP2.89
Rot. Bonds4

About N'-[4,6-dimethyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-3-yl]-N,N-dimethylmethanimidamide

N'-[4,6-dimethyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-3-yl]-N,N-dimethylmethanimidamide (PubChem CID 660110) has the molecular formula C21H25N7OS and a molecular weight of 423.55 g/mol. Its IUPAC name is N'-[4,6-dimethyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-3-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[4,6-dimethyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-3-yl]-N,N-dimethylmethanimidamide
PubChem CID660110
Molecular FormulaC21H25N7OS
Molecular Weight423.55 g/mol
Exact Mass423.18
IUPAC NameN'-[4,6-dimethyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-3-yl]-N,N-dimethylmethanimidamide
SMILESCc1cc(C)c2c(/N=C/N(C)C)c(C(=O)N3CCN(c4ncccn4)CC3)sc2n1
InChIInChI=1S/C21H25N7OS/c1-14-12-15(2)25-19-16(14)17(24-13-26(3)4)18(30-19)20(29)27-8-10-28(11-9-27)21-22-6-5-7-23-21/h5-7,12-13H,8-11H2,1-4H3/b24-13+
InChIKeyBXICATUEGFUDGD-ZMOGYAJESA-N
XLogP2.89
TPSA77.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4,6-dimethyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-3-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[4,6-dimethyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-3-yl]-N,N-dimethylmethanimidamide (CID 660110) is N'-[4,6-dimethyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-3-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[4,6-dimethyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-3-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[4,6-dimethyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-3-yl]-N,N-dimethylmethanimidamide is Cc1cc(C)c2c(/N=C/N(C)C)c(C(=O)N3CCN(c4ncccn4)CC3)sc2n1.
What is the InChIKey of N'-[4,6-dimethyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-3-yl]-N,N-dimethylmethanimidamide?
The InChIKey is BXICATUEGFUDGD-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H25N7OS/c1-14-12-15(2)25-19-16(14)17(24-13-26(3)4)18(30-19)20(29)27-8-10-28(11-9-27)21-22-6-5-7-23-21/h5-7,12-13H,8-11H2,1-4H3/b24-13+.
What are the key properties of N'-[4,6-dimethyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-3-yl]-N,N-dimethylmethanimidamide?
N'-[4,6-dimethyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-3-yl]-N,N-dimethylmethanimidamide has a molecular weight of 423.55 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4,6-dimethyl-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-3-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 660110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).