N-[(E)-[2-(4,4-dimethylpiperidin-1-yl)-6-[2-(methylamino)ethoxy]pyrimidin-4-yl]methylideneamino]-5-ethyl-N-methylthiophen-2-amine

C22H34N6OS — CID 89332332

IUPACN-[(E)-[2-(4,4-dimethylpiperidin-1-yl)-6-[2-(methylamino)ethoxy]pyrimidin-4-yl]methylideneamino]-5-ethyl-N-methylthiophen-2-amine
SMILESCCc1ccc(N(C)/N=C/c2cc(OCCNC)nc(N3CCC(C)(C)CC3)n2)s1
InChIInChI=1S/C22H34N6OS/c1-6-18-7-8-20(30-18)27(5)24-16-17-15-19(29-14-11-23-4)26-21(25-17)28-12-9-22(2,3)10-13-28/h7-8,15-16,23H,6,9-14H2,1-5H3/b24-16+
InChIKeyOPNAOXSZKSWDHS-LFVJCYFKSA-N
MW430.62 g/mol
LogP3.80
Rot. Bonds9

About N-[(E)-[2-(4,4-dimethylpiperidin-1-yl)-6-[2-(methylamino)ethoxy]pyrimidin-4-yl]methylideneamino]-5-ethyl-N-methylthiophen-2-amine

N-[(E)-[2-(4,4-dimethylpiperidin-1-yl)-6-[2-(methylamino)ethoxy]pyrimidin-4-yl]methylideneamino]-5-ethyl-N-methylthiophen-2-amine (PubChem CID 89332332) has the molecular formula C22H34N6OS and a molecular weight of 430.62 g/mol. Its IUPAC name is N-[(E)-[2-(4,4-dimethylpiperidin-1-yl)-6-[2-(methylamino)ethoxy]pyrimidin-4-yl]methylideneamino]-5-ethyl-N-methylthiophen-2-amine.

Molecular Properties

Compound NameN-[(E)-[2-(4,4-dimethylpiperidin-1-yl)-6-[2-(methylamino)ethoxy]pyrimidin-4-yl]methylideneamino]-5-ethyl-N-methylthiophen-2-amine
PubChem CID89332332
Molecular FormulaC22H34N6OS
Molecular Weight430.62 g/mol
Exact Mass430.25
IUPAC NameN-[(E)-[2-(4,4-dimethylpiperidin-1-yl)-6-[2-(methylamino)ethoxy]pyrimidin-4-yl]methylideneamino]-5-ethyl-N-methylthiophen-2-amine
SMILESCCc1ccc(N(C)/N=C/c2cc(OCCNC)nc(N3CCC(C)(C)CC3)n2)s1
InChIInChI=1S/C22H34N6OS/c1-6-18-7-8-20(30-18)27(5)24-16-17-15-19(29-14-11-23-4)26-21(25-17)28-12-9-22(2,3)10-13-28/h7-8,15-16,23H,6,9-14H2,1-5H3/b24-16+
InChIKeyOPNAOXSZKSWDHS-LFVJCYFKSA-N
XLogP3.80
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.62
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(4,4-dimethylpiperidin-1-yl)-6-[2-(methylamino)ethoxy]pyrimidin-4-yl]methylideneamino]-5-ethyl-N-methylthiophen-2-amine?
The IUPAC name of N-[(E)-[2-(4,4-dimethylpiperidin-1-yl)-6-[2-(methylamino)ethoxy]pyrimidin-4-yl]methylideneamino]-5-ethyl-N-methylthiophen-2-amine (CID 89332332) is N-[(E)-[2-(4,4-dimethylpiperidin-1-yl)-6-[2-(methylamino)ethoxy]pyrimidin-4-yl]methylideneamino]-5-ethyl-N-methylthiophen-2-amine.
What is the SMILES notation for N-[(E)-[2-(4,4-dimethylpiperidin-1-yl)-6-[2-(methylamino)ethoxy]pyrimidin-4-yl]methylideneamino]-5-ethyl-N-methylthiophen-2-amine?
The canonical SMILES for N-[(E)-[2-(4,4-dimethylpiperidin-1-yl)-6-[2-(methylamino)ethoxy]pyrimidin-4-yl]methylideneamino]-5-ethyl-N-methylthiophen-2-amine is CCc1ccc(N(C)/N=C/c2cc(OCCNC)nc(N3CCC(C)(C)CC3)n2)s1.
What is the InChIKey of N-[(E)-[2-(4,4-dimethylpiperidin-1-yl)-6-[2-(methylamino)ethoxy]pyrimidin-4-yl]methylideneamino]-5-ethyl-N-methylthiophen-2-amine?
The InChIKey is OPNAOXSZKSWDHS-LFVJCYFKSA-N. The full InChI is InChI=1S/C22H34N6OS/c1-6-18-7-8-20(30-18)27(5)24-16-17-15-19(29-14-11-23-4)26-21(25-17)28-12-9-22(2,3)10-13-28/h7-8,15-16,23H,6,9-14H2,1-5H3/b24-16+.
What are the key properties of N-[(E)-[2-(4,4-dimethylpiperidin-1-yl)-6-[2-(methylamino)ethoxy]pyrimidin-4-yl]methylideneamino]-5-ethyl-N-methylthiophen-2-amine?
N-[(E)-[2-(4,4-dimethylpiperidin-1-yl)-6-[2-(methylamino)ethoxy]pyrimidin-4-yl]methylideneamino]-5-ethyl-N-methylthiophen-2-amine has a molecular weight of 430.62 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(4,4-dimethylpiperidin-1-yl)-6-[2-(methylamino)ethoxy]pyrimidin-4-yl]methylideneamino]-5-ethyl-N-methylthiophen-2-amine is sourced from PubChem (CID 89332332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).