N-[4-[[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide

C24H32N8O2S — CID 122483325

IUPACN-[4-[[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)NC1CCC(Nc2nc(Nc3cnn(CCN4CCOCC4)c3)nc3ccsc23)CC1
InChIInChI=1S/C24H32N8O2S/c1-2-21(33)26-17-3-5-18(6-4-17)27-23-22-20(7-14-35-22)29-24(30-23)28-19-15-25-32(16-19)9-8-31-10-12-34-13-11-31/h2,7,14-18H,1,3-6,8-13H2,(H,26,33)(H2,27,28,29,30)
InChIKeyJVGXVDOYSMXLJT-UHFFFAOYSA-N
MW496.64 g/mol
LogP2.99
Rot. Bonds9

About N-[4-[[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide

N-[4-[[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 122483325) has the molecular formula C24H32N8O2S and a molecular weight of 496.64 g/mol. Its IUPAC name is N-[4-[[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
PubChem CID122483325
Molecular FormulaC24H32N8O2S
Molecular Weight496.64 g/mol
Exact Mass496.24
IUPAC NameN-[4-[[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)NC1CCC(Nc2nc(Nc3cnn(CCN4CCOCC4)c3)nc3ccsc23)CC1
InChIInChI=1S/C24H32N8O2S/c1-2-21(33)26-17-3-5-18(6-4-17)27-23-22-20(7-14-35-22)29-24(30-23)28-19-15-25-32(16-19)9-8-31-10-12-34-13-11-31/h2,7,14-18H,1,3-6,8-13H2,(H,26,33)(H2,27,28,29,30)
InChIKeyJVGXVDOYSMXLJT-UHFFFAOYSA-N
XLogP2.99
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide?
The IUPAC name of N-[4-[[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide (CID 122483325) is N-[4-[[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide.
What is the SMILES notation for N-[4-[[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide?
The canonical SMILES for N-[4-[[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CCC(Nc2nc(Nc3cnn(CCN4CCOCC4)c3)nc3ccsc23)CC1.
What is the InChIKey of N-[4-[[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide?
The InChIKey is JVGXVDOYSMXLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O2S/c1-2-21(33)26-17-3-5-18(6-4-17)27-23-22-20(7-14-35-22)29-24(30-23)28-19-15-25-32(16-19)9-8-31-10-12-34-13-11-31/h2,7,14-18H,1,3-6,8-13H2,(H,26,33)(H2,27,28,29,30).
What are the key properties of N-[4-[[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide?
N-[4-[[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 496.64 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 122483325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).