N-[(E)-(3-methylphenyl)methylideneamino]-6-(1-methylpyrazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine

C22H23N7OS — CID 138682572

IUPACN-[(E)-(3-methylphenyl)methylideneamino]-6-(1-methylpyrazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine
SMILESCc1cccc(/C=N/Nc2nc(N3CCOCC3)c3sc(-c4cnn(C)c4)cc3n2)c1
InChIInChI=1S/C22H23N7OS/c1-15-4-3-5-16(10-15)12-23-27-22-25-18-11-19(17-13-24-28(2)14-17)31-20(18)21(26-22)29-6-8-30-9-7-29/h3-5,10-14H,6-9H2,1-2H3,(H,25,26,27)/b23-12+
InChIKeyKCPSXPSYYBOBRP-FSJBWODESA-N
MW433.54 g/mol
LogP3.68
Rot. Bonds5

About N-[(E)-(3-methylphenyl)methylideneamino]-6-(1-methylpyrazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine

N-[(E)-(3-methylphenyl)methylideneamino]-6-(1-methylpyrazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine (PubChem CID 138682572) has the molecular formula C22H23N7OS and a molecular weight of 433.54 g/mol. Its IUPAC name is N-[(E)-(3-methylphenyl)methylideneamino]-6-(1-methylpyrazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-(3-methylphenyl)methylideneamino]-6-(1-methylpyrazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine
PubChem CID138682572
Molecular FormulaC22H23N7OS
Molecular Weight433.54 g/mol
Exact Mass433.17
IUPAC NameN-[(E)-(3-methylphenyl)methylideneamino]-6-(1-methylpyrazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine
SMILESCc1cccc(/C=N/Nc2nc(N3CCOCC3)c3sc(-c4cnn(C)c4)cc3n2)c1
InChIInChI=1S/C22H23N7OS/c1-15-4-3-5-16(10-15)12-23-27-22-25-18-11-19(17-13-24-28(2)14-17)31-20(18)21(26-22)29-6-8-30-9-7-29/h3-5,10-14H,6-9H2,1-2H3,(H,25,26,27)/b23-12+
InChIKeyKCPSXPSYYBOBRP-FSJBWODESA-N
XLogP3.68
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Pictilisib
CID 17755052
2-(1H-Indazol-4-yl)-6-(4-methyl-piperazin-1-ylmethyl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidine
CID 11532472
2-(1H-indazol-4-yl)-4-morpholinothieno[3,2-d]pyrimidine
CID 25023743
5-(6-(2-Aminopropan-2-yl)-4-morpholinothieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine
CID 25109014
5-(6-(3-(Methylsulfonyl)phenyl)-4-morpholinothieno[3,2-d]pyrimidin-2-yl)pyrimidin-2-amine
CID 46865531
2-(1H-indazol-6-yl)-4-morpholinothieno[3,2-d]pyrimidine
CID 25023744
2-[1-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]propan-2-ol
CID 11584055
N-{1-[2-(1H-Indazol-4-yl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-6-ylmethyl]-piperidin-4-yl}-N-methyl-methanesulfonamide
CID 11599141
Alk-5-IN-1
CID 24880914
N-((2-(1H-indazol-4-yl)-4-morpholinothieno[3,2-d]pyrimidin-6-yl)methyl)acetamide
CID 46180665
1-((2-(1H-indol-3-yl)-4-morpholinothieno[3,2-d]pyrimidin-6-yl)methyl)-N,N-dimethylpiperidin-4-amine
CID 49820826
1-((2-(1H-indol-1-yl)-4-morpholinothieno[3,2-d]pyrimidin-6-yl)methyl)-N,N-dimethylpiperidin-4-amine
CID 49820977

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methylphenyl)methylideneamino]-6-(1-methylpyrazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of N-[(E)-(3-methylphenyl)methylideneamino]-6-(1-methylpyrazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine (CID 138682572) is N-[(E)-(3-methylphenyl)methylideneamino]-6-(1-methylpyrazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for N-[(E)-(3-methylphenyl)methylideneamino]-6-(1-methylpyrazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for N-[(E)-(3-methylphenyl)methylideneamino]-6-(1-methylpyrazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine is Cc1cccc(/C=N/Nc2nc(N3CCOCC3)c3sc(-c4cnn(C)c4)cc3n2)c1.
What is the InChIKey of N-[(E)-(3-methylphenyl)methylideneamino]-6-(1-methylpyrazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine?
The InChIKey is KCPSXPSYYBOBRP-FSJBWODESA-N. The full InChI is InChI=1S/C22H23N7OS/c1-15-4-3-5-16(10-15)12-23-27-22-25-18-11-19(17-13-24-28(2)14-17)31-20(18)21(26-22)29-6-8-30-9-7-29/h3-5,10-14H,6-9H2,1-2H3,(H,25,26,27)/b23-12+.
What are the key properties of N-[(E)-(3-methylphenyl)methylideneamino]-6-(1-methylpyrazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine?
N-[(E)-(3-methylphenyl)methylideneamino]-6-(1-methylpyrazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine has a molecular weight of 433.54 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methylphenyl)methylideneamino]-6-(1-methylpyrazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 138682572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).