6-tert-butyl-N-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine

C22H27N5S — CID 75178763

IUPAC6-tert-butyl-N-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine
SMILESCC(C)N1Cc2ccc(C=NNc3ncnc4sc(C(C)(C)C)cc34)cc2C1
InChIInChI=1S/C22H27N5S/c1-14(2)27-11-16-7-6-15(8-17(16)12-27)10-25-26-20-18-9-19(22(3,4)5)28-21(18)24-13-23-20/h6-10,13-14H,11-12H2,1-5H3,(H,23,24,26)
InChIKeyRICLIYUJFDEGPN-UHFFFAOYSA-N
MW393.56 g/mol
LogP5.16
Rot. Bonds4

About 6-tert-butyl-N-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine

6-tert-butyl-N-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 75178763) has the molecular formula C22H27N5S and a molecular weight of 393.56 g/mol. Its IUPAC name is 6-tert-butyl-N-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-tert-butyl-N-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine
PubChem CID75178763
Molecular FormulaC22H27N5S
Molecular Weight393.56 g/mol
Exact Mass393.20
IUPAC Name6-tert-butyl-N-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine
SMILESCC(C)N1Cc2ccc(C=NNc3ncnc4sc(C(C)(C)C)cc34)cc2C1
InChIInChI=1S/C22H27N5S/c1-14(2)27-11-16-7-6-15(8-17(16)12-27)10-25-26-20-18-9-19(22(3,4)5)28-21(18)24-13-23-20/h6-10,13-14H,11-12H2,1-5H3,(H,23,24,26)
InChIKeyRICLIYUJFDEGPN-UHFFFAOYSA-N
XLogP5.16
TPSA53.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-tert-butyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine
CID 139987613
methyl 4-[(E)-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzoate
CID 46227453
methyl 4-[[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzoate
CID 75178783
6-tert-butyl-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine
CID 139987573
2-[[4-[[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl]isoindole-1,3-dione
CID 139987704
N-[[6-(aminomethyl)-2-pyridinyl]methylideneamino]-6-tert-butylthieno[2,3-d]pyrimidin-4-amine
CID 75054373
2-[4-[2-[[4-(aminomethyl)phenyl]methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]-2-methylpropan-1-ol
CID 139987623
6-tert-butyl-N-[[3-[2-(methylamino)ethoxy]-1,2-oxazol-5-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine
CID 139987682
[2-[4-[(2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]-2-methylpropyl] acetate
CID 142150558
6-propan-2-yl-N-(1,3-thiazol-5-ylmethylideneamino)thieno[2,3-d]pyrimidin-4-amine
CID 139987673
4-[(E)-[(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 172654620
6-ethyl-N-[(Z)-thiophen-2-ylmethylideneamino]thieno[2,3-d]pyrimidin-4-amine
CID 5332196

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-tert-butyl-N-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine (CID 75178763) is 6-tert-butyl-N-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-tert-butyl-N-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-tert-butyl-N-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine is CC(C)N1Cc2ccc(C=NNc3ncnc4sc(C(C)(C)C)cc34)cc2C1.
What is the InChIKey of 6-tert-butyl-N-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is RICLIYUJFDEGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5S/c1-14(2)27-11-16-7-6-15(8-17(16)12-27)10-25-26-20-18-9-19(22(3,4)5)28-21(18)24-13-23-20/h6-10,13-14H,11-12H2,1-5H3,(H,23,24,26).
What are the key properties of 6-tert-butyl-N-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine?
6-tert-butyl-N-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 393.56 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 75178763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).