1-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]-3-tert-butylurea

C28H39N7O4S — CID 90875901

IUPAC1-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]-3-tert-butylurea
SMILESCc1nc(NCCNC(=O)NC(C)(C)C)nc(NC23CCC(CO)C2OC(C)(C)O3)c1-c1nc2ccccc2s1
InChIInChI=1S/C28H39N7O4S/c1-16-20(23-32-18-9-7-8-10-19(18)40-23)22(33-24(31-16)29-13-14-30-25(37)35-26(2,3)4)34-28-12-11-17(15-36)21(28)38-27(5,6)39-28/h7-10,17,21,36H,11-15H2,1-6H3,(H2,30,35,37)(H2,29,31,33,34)
InChIKeyCXAULEBPLYJBNJ-UHFFFAOYSA-N
MW569.73 g/mol
LogP4.23
Rot. Bonds8

About 1-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]-3-tert-butylurea

1-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]-3-tert-butylurea (PubChem CID 90875901) has the molecular formula C28H39N7O4S and a molecular weight of 569.73 g/mol. Its IUPAC name is 1-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]-3-tert-butylurea
PubChem CID90875901
Molecular FormulaC28H39N7O4S
Molecular Weight569.73 g/mol
Exact Mass569.28
IUPAC Name1-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]-3-tert-butylurea
SMILESCc1nc(NCCNC(=O)NC(C)(C)C)nc(NC23CCC(CO)C2OC(C)(C)O3)c1-c1nc2ccccc2s1
InChIInChI=1S/C28H39N7O4S/c1-16-20(23-32-18-9-7-8-10-19(18)40-23)22(33-24(31-16)29-13-14-30-25(37)35-26(2,3)4)34-28-12-11-17(15-36)21(28)38-27(5,6)39-28/h7-10,17,21,36H,11-15H2,1-6H3,(H2,30,35,37)(H2,29,31,33,34)
InChIKeyCXAULEBPLYJBNJ-UHFFFAOYSA-N
XLogP4.23
TPSA142.55 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.73
LogP ≤ 54.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]-3-tert-butylurea with MolForge

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Related Compounds

[3a-[[5-(1,3-benzothiazol-2-yl)-2-(furan-2-ylmethylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol
CID 90960250
ethyl N-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[3-(hydroxymethyl)-1,2-dimethylcyclopentyl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]carbamate
CID 91396054
[3a-[[5-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol
CID 91114883
[(3aS,4R,6R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 58570994
[(1S,2R,3S)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
CID 162587026
[(3aS,4R,6R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 58571070
(1R,2R,3R)-1-[[2-(1,3-benzodioxol-5-ylmethylamino)-5-(1,3-benzothiazol-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 143946761
1-[[5-(1,3-benzothiazol-2-yl)-2-[(2-hydroxy-3-methoxypropyl)amino]-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 91125725
5-[[5-(1,3-benzothiazol-2-yl)-2-(hexylamino)-6-methylpyrimidin-4-yl]amino]-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.01,3]nonan-2-ol
CID 90829582
[4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 76833026
[3a-[[5-(5-tert-butylfuro[2,3-c]pyridin-2-yl)-2-(2,2-dimethylpropylamino)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol
CID 91534673
[(3aS,4R,6R,6aR)-4-[[5-(1,3-benzothiazol-2-yl)-2-[(2-methoxy-2-methylpropyl)amino]-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 58570920

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]-3-tert-butylurea?
The IUPAC name of 1-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]-3-tert-butylurea (CID 90875901) is 1-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]-3-tert-butylurea.
What is the SMILES notation for 1-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]-3-tert-butylurea?
The canonical SMILES for 1-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]-3-tert-butylurea is Cc1nc(NCCNC(=O)NC(C)(C)C)nc(NC23CCC(CO)C2OC(C)(C)O3)c1-c1nc2ccccc2s1.
What is the InChIKey of 1-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]-3-tert-butylurea?
The InChIKey is CXAULEBPLYJBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O4S/c1-16-20(23-32-18-9-7-8-10-19(18)40-23)22(33-24(31-16)29-13-14-30-25(37)35-26(2,3)4)34-28-12-11-17(15-36)21(28)38-27(5,6)39-28/h7-10,17,21,36H,11-15H2,1-6H3,(H2,30,35,37)(H2,29,31,33,34).
What are the key properties of 1-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]-3-tert-butylurea?
1-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]-3-tert-butylurea has a molecular weight of 569.73 g/mol, XLogP of 4.23, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(1,3-benzothiazol-2-yl)-4-[[6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-3a-yl]amino]-6-methylpyrimidin-2-yl]amino]ethyl]-3-tert-butylurea is sourced from PubChem (CID 90875901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).